Mrv1652305271900222D          

 12 11  0  0  0  0            999 V2000
   11.2570   -9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0819   -9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945  -10.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -9.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3194   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7319   -9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569   -9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9694  -10.6268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7942  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7319   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569   -8.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3194   -7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003432

> <DATABASE_NAME>
M2MDB

> <SMILES>
CSCCC(NC(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)

> <INCHI_KEY>
XUYPXLNMDZIRQH-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3S

> <MOLECULAR_WEIGHT>
191.248

> <EXACT_MASS>
191.061613977

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.59145995643034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.10843633333333366

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.746095038895113

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023631801576091

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8012827795191955

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.02980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine, N-acetyl-

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23042

> <GENERIC_NAME>
N-Acetyl-L-methionine

$$$$