Mrv1652305171808542D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   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
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062504

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)OON=O

> <INCHI_IDENTIFIER>
InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)

> <INCHI_KEY>
KSZMOTXUZYNGAZ-UHFFFAOYSA-N

> <FORMULA>
CHNO5

> <MOLECULAR_WEIGHT>
107.021

> <EXACT_MASS>
106.985472136

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.575092298786892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosooxy hydrogen carbonate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.9335306103333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.066516865506495

> <JCHEM_PKA_STRONGEST_BASIC>
-5.829910317990486

> <JCHEM_POLAR_SURFACE_AREA>
85.19000000000001

> <JCHEM_REFRACTIVITY>
16.0779

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoperoxycarbonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062504

> <GENERIC_NAME>
nitrosoperoxycarbonate

> <SYNONYMS>
Nitrosoperoxycarbonate anion; Nitrosoperoxycarbonate(-1); Nitrosoperoxycarbonic acid; Nitrosoperoxycarbonic acid anion; Nitrosoperoxycarbonic acid(-1); ONOOCO2(-)

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