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C20H11N3O4BrCl | Cheminformatics
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(E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide

Molecular Formula : C20H11N3O4BrCl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide is a drug-like molecule.

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

MolecularFormula : C20H11N3O4BrCl

Smiles : N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c1ccc(-c(cc2)ccc2Cl)o1

InChI : InChI=1S/C20H11BrClN3O4/c21-17-10-15(25(27)28)5-7-18(17)24-20(26)13(11-23)9-16-6-8-19(29-16)12-1-3-14(22)4-2-12/h1-10H,(H,24,26)

InChIK : BQEMTXXYBSOWCB-UHFFFAOYSA-N

TotalMolweight : 472.681

Molweight : 472.681

MonoisotopicMass : 470.962145

CLogP : 4.3368

CLogS : -7.26

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 315.82

Relative PSA : 0.26151

PolarSurfaceArea : 111.85

Druglikeness : -7.5278

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 : 1

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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1 - (E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
2 - (E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
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