Mrv0541 02241211392D          

 15 16  0  0  0  0            999 V2000
   -0.5616    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.0371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028602

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(Cl)=C2NC(=O)OC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12)

> <INCHI_KEY>
VTZLLYJSIAQXFJ-UHFFFAOYSA-N

> <FORMULA>
C9H8ClNO4

> <MOLECULAR_WEIGHT>
229.617

> <EXACT_MASS>
229.014185456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.76472993304323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6203287636666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08888405809134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4866312651337257

> <JCHEM_POLAR_SURFACE_AREA>
56.79

> <JCHEM_REFRACTIVITY>
53.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-6,7-dimethoxy-3H-1,3-benzoxazol-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Chloro-6,7-dimethoxy-2-benzoxazolinone

$$$$