Mrv0541 02241220152D          

 16 18  0  0  0  0            999 V2000
   -0.3296   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    0.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.8142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003584

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2C(NC3=CC=CC=C23)=C(C)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)

> <INCHI_KEY>
LVTKHGUGBGNBPL-UHFFFAOYSA-N

> <FORMULA>
C13H13N3

> <MOLECULAR_WEIGHT>
211.2624

> <EXACT_MASS>
211.110947431

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.86439641042199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl-5H-pyrido[4,3-b]indol-3-amine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.2835363966666664

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.453126249924537

> <JCHEM_PKA_STRONGEST_BASIC>
9.967370898006674

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
65.9619

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethyl-5H-pyrido[4,3-b]indol-3-amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4624

> <NAME>
3-Amino-1,4-dimethyl-5H-pyrido [4,3-b]indole

> <CAS>
62450-06-0

> <SYNONYMS>
1,4-Dimethyl-5H-Pyrido(4,3-b)indol-3-amine; 1,4-Dimethyl-5H-pyrido[4,3-b]indol-3-amine, 9CI; 1,4-Dimethyl-9H-pyrido(4,3-b)indol-3-amine; 3-amino-1,4-Dimethyl-5H-pyrido [4,3-b]indole; 3-Amino-1,4-dimethyl-5H-Pyrido(4,3-b)indole; 3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole; 3-amino-1,4-dimethyl-5H-pyrido[4,3-b]indole; 3-Amino-1,4-dimethyl-g-carboline; 3-Amino-1,4-dimethyl-gamma-carboline; Trp-1; Trp-P-1; Trp-P-1 (3-Amino-1,4-dimethyl-5<i>H</i>-pyrido[4,3-<i>b</i>]indole); Trp-P1; Tryptophan P1; Tryptophan-P-1; Trytophan pyrolysate 1

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Cigarette Toxin; Natural Compound

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