Mrv1572004191603432D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013056

> <DATABASE_NAME>
chemdb

> <SMILES>
NCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2

> <INCHI_KEY>
DDRPCXLAQZKBJP-UHFFFAOYSA-N

> <FORMULA>
C5H7NO

> <MOLECULAR_WEIGHT>
97.117

> <EXACT_MASS>
97.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.205242952319958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-2-yl)methanamine

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.1592608960000001

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.8497354658152965

> <JCHEM_POLAR_SURFACE_AREA>
39.16

> <JCHEM_REFRACTIVITY>
26.922300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furfurylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Aminomethylfuran

> <CAS>
617-89-0

> <SYNONYMS>
(furan-2-yl)methanamine; Furfurylamine; furfurylamine

$$$$