Mrv1572004241623562D          

 12 11  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  4  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
CHEM004602

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCC(N=C(C)[O-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1

> <INCHI_KEY>
XUYPXLNMDZIRQH-UHFFFAOYSA-M

> <FORMULA>
C7H12NO3S

> <MOLECULAR_WEIGHT>
190.24

> <EXACT_MASS>
190.054338004

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.347098304051357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-carboxy-3-(methylsulfanyl)propyl]ethanecarboximidate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.7111677936666663

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.197417003275016

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063689354771703

> <JCHEM_PKA_STRONGEST_BASIC>
1.5160743852544394

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.101800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-carboxy-3-(methylsulfanyl)propyl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-ACETYL-L-METHIONINE

> <CAS>
65-82-7

> <SYNONYMS>
(S)-N-Acetylmethionine

$$$$