Mrv1652306031609302D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045621

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCOC1=NN2C=CC=CC2=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O4/c13-5-6-16-9-8(12(14)15)7-3-1-2-4-11(7)10-9/h1-4,13H,5-6H2

> <INCHI_KEY>
AOQNDOQWDRFZEO-UHFFFAOYSA-N

> <FORMULA>
C9H9N3O4

> <MOLECULAR_WEIGHT>
223.188

> <EXACT_MASS>
223.059305782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758214139997815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3-nitropyrazolo[1,5-a]pyridin-2-yl}oxy)ethan-1-ol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.1898514346666675

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.098791860837768

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4357395845159372

> <JCHEM_POLAR_SURFACE_AREA>
92.58

> <JCHEM_REFRACTIVITY>
66.37159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3-nitropyrazolo[1,5-a]pyridin-2-yl}oxy)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxy]ethanol

> <CAS>
936103-10-5

$$$$