Mrv1652306031606072D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    0.7145   -0.4125    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
    0.7145    1.2375    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  4  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042720

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(O)=NC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c1-12-8(11)9-6-3-2-4-7(10)5-6/h2-5,10H,1H3,(H,9,11)

> <INCHI_KEY>
FFQQCJGNKKIRMD-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.164

> <EXACT_MASS>
167.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.317942840647063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-hydroxyphenyl)methoxycarboximidic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
2.2210720013333334

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.46326433395739

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.442535848252369

> <JCHEM_PKA_STRONGEST_BASIC>
-2.784056632117792

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
45.549499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-hydroxyphenyl)methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenmedipha m MHPC (AE B038210)

> <CAS>
13683-89-1

$$$$