Mrv0541 02241209182D          

 13 14  0  0  0  0            999 V2000
   -0.0394   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    1.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038054

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC2=C(NC1=O)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)

> <INCHI_KEY>
HDRDOKTYPONKPM-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.1455

> <EXACT_MASS>
181.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.391774036808876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.1623089316666665

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.20451258201855

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307025961294023

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9381430068713845

> <JCHEM_POLAR_SURFACE_AREA>
78.78999999999999

> <JCHEM_REFRACTIVITY>
44.004400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dihydroxy-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0038054

> <GENERIC_NAME>
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one

$$$$