Mrv1572004251602112D          

  6  5  0  0  0  0            999 V2000
    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
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020925

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CNCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4ClNO2/c3-4-1-2(5)6/h4H,1H2,(H,5,6)

> <INCHI_KEY>
YKCPTPSKQFNDHL-UHFFFAOYSA-N

> <FORMULA>
C2H4ClNO2

> <MOLECULAR_WEIGHT>
109.51

> <EXACT_MASS>
108.9930561

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.812054135315238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloroamino)acetic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-0.273440694

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0572011749629828

> <JCHEM_PKA_STRONGEST_BASIC>
3.809957979508579

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
31.832500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(chloroamino)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-chloroglycine

$$$$