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C20H11N3O4Cl2 | Cheminformatics
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(E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide

Molecular Formula : C20H11N3O4Cl2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide is a drug-like molecule.

MolName : (E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide

MolecularFormula : C20H11N3O4Cl2

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

InChI : InChI=1S/C20H11Cl2N3O4/c21-14-3-1-12(2-4-14)19-8-6-16(29-19)9-13(11-23)20(26)24-17-7-5-15(22)10-18(17)25(27)28/h1-10H,(H,24,26)

InChIK : WZILGTKJZIGTPA-UHFFFAOYSA-N

TotalMolweight : 428.23

Molweight : 428.23

MonoisotopicMass : 427.012661

CLogP : 4.2176

CLogS : -7.162

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 312.61

Relative PSA : 0.26419

PolarSurfaceArea : 111.85

Druglikeness : -5.7378

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.58621

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 : 1

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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