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C22H12O5Cl2 | Cheminformatics
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2-chloro-4-[5-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]furan-2-yl]benzoic acid

Molecular Formula : C22H12O5Cl2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
2-chloro-4-[5-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.

MolName : 2-chloro-4-[5-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]furan-2-yl]benzoic acid

MolecularFormula : C22H12O5Cl2

Smiles : OC(c(ccc(-c1ccc(/C=C(/C=C(c(cc2)ccc2Cl)O2)\C2=O)o1)c1)c1Cl)=O

InChI : InChI=1S/C22H12Cl2O5/c23-15-4-1-12(2-5-15)20-11-14(22(27)29-20)9-16-6-8-19(28-16)13-3-7-17(21(25)26)18(24)10-13/h1-11H,(H,25,26)

InChIK : PKUNPSFPUFPCRD-UHFFFAOYSA-N

TotalMolweight : 427.238

Molweight : 427.238

MonoisotopicMass : 426.006179

CLogP : 5.0592

CLogS : -6.622

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 301.08

Relative PSA : 0.21021

PolarSurfaceArea : 76.74

Druglikeness : 1.2373

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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1 - 2-chloro-4-[5-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]furan-2-yl]benzoic acid
2 - 2-chloro-4-[5-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]furan-2-yl]benzoic acid
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