Mrv1572004191602472D          

 10  9  0  0  0  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  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  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009745

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(CO)(CO)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

> <INCHI_KEY>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

> <FORMULA>
C4H9NO5

> <MOLECULAR_WEIGHT>
151.118

> <EXACT_MASS>
151.048072394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.846539488573363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-2-nitropropane-1,3-diol

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-2.0672356093333337

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.200912332919525

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627402759967048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190481195976032

> <JCHEM_POLAR_SURFACE_AREA>
106.50999999999999

> <JCHEM_REFRACTIVITY>
31.0243

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-2-nitropropane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxymethyl-2-nitro-1,3-propanediol

> <CAS>
126-11-4

> <SYNONYMS>
2-(Hydroxymethyl)-2-nitro-1,3-propanediol; 2-(hydroxymethyl)-2-nitropropane-1,3-diol; Nitromethylidynetrimethanol

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