Mrv1572004251605482D          

 14 13  0  0  0  0            999 V2000
   -0.0714   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009151

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCO.ON(N=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2.C2H7NO/c9-7-8(10)6-4-2-1-3-5-6;3-1-2-4/h1-5,10H;4H,1-3H2

> <INCHI_KEY>
QKTJQDFNHNFZKP-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O3

> <MOLECULAR_WEIGHT>
199.21

> <EXACT_MASS>
199.095691291

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
12.487559051234335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol; N-nitroso-N-phenylhydroxylamine

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.469714478

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.887524626402918

> <JCHEM_PKA_STRONGEST_BASIC>
-5.472396728411366

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
36.696

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitroso-N-phenylhydroxylamine; ethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethanol, 2-amino-, compd. with N-hydroxy-N-nitrosobenzenamine (1:1)

> <CAS>
105658-30-8

$$$$