Mrv1652305261923522D          

 10 11  0  0  0  0            999 V2000
   -0.1654   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.2367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003817

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1NSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
DMSMPAJRVJJAGA-UHFFFAOYSA-N

> <FORMULA>
C7H5NOS

> <MOLECULAR_WEIGHT>
151.186

> <EXACT_MASS>
151.009184477

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.487749881574661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,2-benzothiazol-3-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3579322493333332

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.480698376925087

> <JCHEM_PKA_STRONGEST_BASIC>
-8.485621978025423

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
39.5085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-benzisothiazol-3(2H)-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4861

> <NAME>
1,2-Benzisothiazol-3(2H)-one

> <CAS>
2634-33-5

> <SYNONYMS>
1,2-Benzisothiazolin-3-one; 1,2-Benzisothiazoline-3-one; 1,2-Benzisothiazolinone; 2,3-dihydro-1,2-benzothiazol-3-one; 2-Thiobenzimide; Benzisothiazolone; Benzo[D]isothiazol-3-one; C7H5NOS; IPX; proxan; Proxan; Proxel; Proxel PL

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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