Mrv0541 04041302352D          

 13 14  0  0  0  0            999 V2000
    0.3216   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -2.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -4.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -3.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -2.7985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -4.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -3.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  1  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010823

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(Cl)C=C2NC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11)

> <INCHI_KEY>
QQQYQWNSMUHSCK-UHFFFAOYSA-N

> <FORMULA>
C8H6ClNO3

> <MOLECULAR_WEIGHT>
199.591

> <EXACT_MASS>
199.00362077

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.873754552383645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.7780000293333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.55952799264362

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9352008360601927

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
47.5322

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010823

> <GENERIC_NAME>
5-Chloro-6-methoxy-2(3H)-benzoxazolone

$$$$