Mrv0541 02241205002D          

 15 15  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0947

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC(=O)NC1=CC=CC(Cl)=C1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)

> <INCHI_KEY>
ULBXWWGWDPVHAO-UHFFFAOYSA-N

> <FORMULA>
C11H10ClNO2

> <MOLECULAR_WEIGHT>
223.656

> <EXACT_MASS>
223.040006276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.44713566147764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
but-3-yn-2-yl N-(3-chlorophenyl)carbamate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.0789500663333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.851696940217643

> <JCHEM_PKA_STRONGEST_BASIC>
-1.167098840756223

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
59.34840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorbufam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0947

> <NAME>
Chlorbufam

> <CAS>
1967-16-4

> <SYNONYMS>
1-Butyn-3-yl m-chlorophenylcarbamate; 1-Methyl-2-propynyl 3-chlorophenylcarbamate; 1-Methyl-2-propynyl m-chlorocarbanilate; 1-Methyl-2-propynyl m-chlorophenylcarbamate; 1-Methyl-2-propynyl N-(3-chlorophenyl)carbamate; 1-Methylprop-2-ynyl 3-chlorocarbanilate; 1-Methylprop-2-ynyl 3-chlorophenylcarbamate; 1-Methylpropynyl 3-chlorophenylcarbamate; 1-Methylpropynyl ester OF 3-chlorophenylcarbamic acid; 3-Butyn-2-ol, m-chlorocarbanilate; 3-Butynyl-m-chlorocarbanilate; 3-Chlorophenylcarbamic acid 1-methylpropynyl ester; 3-Chlorphenyl-carbamidsaure-butin-(1)-yl(3)-ester; BICP; BIPC; Bipc (the herbicide); Butyn-1-ol-3-ester OF m-chlorophenylcarbamic acid; Carbamic acid, (3-chlorophenyl)-, 1-methyl-2-propynyl ester; Carbanilic acid, m-chloro-, 1-methyl-2-propynyl ester; Caswell No. 575A; Chlorbufame; Chlorbupham; Chlorobufam; Grisemin; Grisin; Isobutinyl-N-(3-chlorphenyl)-carbamat

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

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