Mrv1652306031608162D          

 15 15  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044468

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCNC1=C(C=C(O)C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2

> <INCHI_KEY>
VTXBLQLZQLHDIL-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O4

> <MOLECULAR_WEIGHT>
212.205

> <EXACT_MASS>
212.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.857824343675787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-hydroxypropyl)amino]-3-nitrophenol

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.1023005380000002

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.402324193571129

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.204176103871873

> <JCHEM_PKA_STRONGEST_BASIC>
1.0157700093607038

> <JCHEM_POLAR_SURFACE_AREA>
98.31

> <JCHEM_REFRACTIVITY>
56.71510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-hydroxypropyl)amino]-3-nitrophenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[(3-hydroxypropyl)amino]-3-nitrophenol

> <CAS>
92952-81-3

$$$$