Mrv2104 02172208342D          

 16 17  0  0  0  0            999 V2000
   -2.1436   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002301

> <DATABASE_NAME>
phytohub

> <SMILES>
CON1C(=O)C(O)OC2=C1C=CC(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3

> <INCHI_KEY>
XCSFLMDXLJMLBA-UHFFFAOYNA-N

> <FORMULA>
C10H11NO5

> <MOLECULAR_WEIGHT>
225.2

> <EXACT_MASS>
225.063722458

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010083592555009283

> <JCHEM_AVERAGE_POLARIZABILITY>
21.282544686118772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.3233719859999998

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.995946563932062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.529053443050746

> <JCHEM_POLAR_SURFACE_AREA>
68.23000000000002

> <JCHEM_REFRACTIVITY>
52.9528

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$