Mrv0541 02231215572D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02079

> <DATABASE_NAME>
drugbank

> <SMILES>
NOCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)

> <INCHI_KEY>
NQRKYASMKDDGHT-UHFFFAOYSA-N

> <FORMULA>
C2H5NO3

> <MOLECULAR_WEIGHT>
91.066

> <EXACT_MASS>
91.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9962270473744058

> <JCHEM_AVERAGE_POLARIZABILITY>
7.60539663716783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(aminooxy)acetic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-2.215683103769614

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158509820286874

> <JCHEM_PKA_STRONGEST_BASIC>
4.519374165342256

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
18.4156

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02079

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminooxyacetic acid

> <SYNONYMS>
(aminooxy)acetic acid; aminoxyacetic acid; AOAA; carboxymethoxyamine; Carboxymethoxylamine

$$$$