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C20H15NO3Cl2 | Cheminformatics
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(4E)-4-(4-chlorophenyl)-4-[5-(4-chlorophenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid

Molecular Formula : C20H15NO3Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(4E)-4-(4-chlorophenyl)-4-[5-(4-chlorophenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid is a drug-like molecule.

MolName : (4E)-4-(4-chlorophenyl)-4-[5-(4-chlorophenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid

MolecularFormula : C20H15NO3Cl2

Smiles : OC(CC/C(/c(cc1)ccc1Cl)=C(/C=C(c(cc1)ccc1Cl)N1)\C1=O)=O

InChI : InChI=1S/C20H15Cl2NO3/c21-14-5-1-12(2-6-14)16(9-10-19(24)25)17-11-18(23-20(17)26)13-3-7-15(22)8-4-13/h1-8,11H,9-10H2,(H,23,26)(H,24,25)

InChIK : BTXITMQNZMNSAE-UHFFFAOYSA-N

TotalMolweight : 388.249

Molweight : 388.249

MonoisotopicMass : 387.042898

CLogP : 4.3446

CLogS : -4.757

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 278.82

Relative PSA : 0.18162

PolarSurfaceArea : 66.4

Druglikeness : 2.342

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53846

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 4

Amides : 1

AcidicOxygens : 1

StereoCon :

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