Mrv0541 05061307102D          

 10  9  0  0  0  0            999 V2000
   -1.1270   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027711

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCSCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)

> <INCHI_KEY>
GHSJKUNUIHUPDF-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O2S

> <MOLECULAR_WEIGHT>
164.226

> <EXACT_MASS>
164.061948328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.20549908510279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-3.8058070487825124

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5154641605135817

> <JCHEM_PKA_STRONGEST_BASIC>
9.816270483377625

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
41.02760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-aminoethyl)homocysteine

> <JCHEM_VEBER_RULE>
0

> <NAME>
S-(2-Aminoethyl)-L-cysteine

> <CAS>
2936-69-8

$$$$