Mrv0541 08291403402D          

 17 18  0  0  0  0            999 V2000
    5.2252    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    2.1749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -0.6721    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -0.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  4  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4491

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1(CC1)C(O)=NC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
GLWWLNJJJCTFMZ-UHFFFAOYSA-N

> <FORMULA>
C11H9Cl2NO3

> <MOLECULAR_WEIGHT>
274.1

> <EXACT_MASS>
272.995948573

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.002470133170448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,4-dichlorophenyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.67400533

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7208214430703848

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4378444559234453

> <JCHEM_PKA_STRONGEST_BASIC>
0.16263555274364438

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
64.90310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,4-dichlorophenyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4491

> <NAME>
Cyclanilide

> <CAS>
113136-77-9

> <SYNONYMS>
1-(2,4-Dichloranilino)-carbonyl-cyclopropan-1-carbonsure; 1-(2,4-dichlorophenylcarbamoyl)cyclopropancarboxylic acid; Cyclopropanecarboxamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Synthetic Compound; Fungicide

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