Mrv1652306231722442D          

  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
    1.2375    0.7145    0.0000 C   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  3  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
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   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  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <DATABASE_ID>
DB13585

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2

> <INCHI_KEY>
KZTZJUQNSSLNAG-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O3

> <MOLECULAR_WEIGHT>
106.081

> <EXACT_MASS>
106.037842061

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.882558070303155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethyl nitrate

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-0.617046236

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.2905653349722

> <JCHEM_POLAR_SURFACE_AREA>
78.39

> <JCHEM_REFRACTIVITY>
21.900900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
氨乙硝酸

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminoethyl nitrate

> <SYNONYMS>
2-aminoethyl nitrate; Aminoethyl nitrate; Itramin

> <SALTS>
Itramin tosylate

$$$$