Mrv2104 02162213492D          

 13 14  0  0  0  0            999 V2000
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    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  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002293

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1OC2=CC=CC=C2N(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H

> <INCHI_KEY>
COVOPZQGJGUPEY-UHFFFAOYNA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.147

> <EXACT_MASS>
181.037507709

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11318391850313289

> <JCHEM_AVERAGE_POLARIZABILITY>
16.181796018539107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.103082529

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.81479573256169

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.894716991699707

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9799263703913255

> <JCHEM_POLAR_SURFACE_AREA>
70.00000000000001

> <JCHEM_REFRACTIVITY>
42.007299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diboa

> <JCHEM_VEBER_RULE>
0

$$$$