Mrv0541 02241205012D          

 14 15  0  0  0  0            999 V2000
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0987

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=C2C=CSC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)

> <INCHI_KEY>
BOTUVXISJHKZKJ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2S

> <MOLECULAR_WEIGHT>
207.249

> <EXACT_MASS>
207.035399227

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.79090765872219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzothiophen-4-yl N-methylcarbamate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.346662118666667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.769853037147431

> <JCHEM_PKA_STRONGEST_BASIC>
-8.163158041821475

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.10389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mobam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0987

> <NAME>
Mobam

> <CAS>
1079-33-0

> <SYNONYMS>
1-Benzothien-4-yl methylcarbamate; 4-Benzothienyl Methylcarbamate; 4-Benzothienyl N-methyl-carbamate; 4-Benzothienylester kyseliny methylkarbaminove; Benzo(b)thien-4-yl methylcarbamate; Benzo(b)thiophene-4-ol, methylcarbamate; Benzo[b]thien-4-yl methylcarbamate; Carbamic acid, methyl-, benzo(b)thien-4-yl ester; Carbamic acid, methyl-, benzo[b]thien-4-yl ester; Caswell No. 081D; Mobam phenol; Mobil MC-A-600

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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