Mrv0541 02241217392D          

 11 10  0  0  0  0            999 V2000
    2.1466   -0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.4538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016606

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CSCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
GBFLZEXEOZUWRN-UHFFFAOYSA-N

> <FORMULA>
C5H9NO4S

> <MOLECULAR_WEIGHT>
179.194

> <EXACT_MASS>
179.025228471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.655473249189377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-3.2974090328132886

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.052647186055013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8428031112426706

> <JCHEM_PKA_STRONGEST_BASIC>
9.14390391869584

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
39.1068

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbocystein

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbocysteine

> <CAS>
2387-59-9

> <SYNONYMS>
carbocisteine; S-Carboxymethyl-L-cysteine

$$$$