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C20H12N3O5Cl | Cheminformatics
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(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide

Molecular Formula : C20H12N3O5Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is a drug-like molecule.

MolName : (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide

MolecularFormula : C20H12N3O5Cl

Smiles : N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1O)=O)=C\c1ccc(-c(cc2)ccc2Cl)o1

InChI : InChI=1S/C20H12ClN3O5/c21-14-3-1-12(2-4-14)19-8-6-16(29-19)9-13(11-22)20(26)23-17-7-5-15(24(27)28)10-18(17)25/h1-10,25H,(H,23,26)

InChIK : NIJVUNCRXMEHDE-UHFFFAOYSA-N

TotalMolweight : 409.784

Molweight : 409.784

MonoisotopicMass : 409.046549

CLogP : 3.2659

CLogS : -6.13

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 303.54

Relative PSA : 0.31525

PolarSurfaceArea : 132.08

Druglikeness : -5.7117

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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1 - (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
2 - (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
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