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C20H11N4O6Cl | Cheminformatics
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(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

Molecular Formula : C20H11N4O6Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.

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

MolecularFormula : C20H11N4O6Cl

Smiles : N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1

InChI : InChI=1S/C20H11ClN4O6/c21-14-3-7-17(18(10-14)25(29)30)23-20(26)13(11-22)9-16-6-8-19(31-16)12-1-4-15(5-2-12)24(27)28/h1-10H,(H,23,26)

InChIK : NAFMGPRRQGNLGU-UHFFFAOYSA-N

TotalMolweight : 438.782

Molweight : 438.782

MonoisotopicMass : 438.036713

CLogP : 2.69

CLogS : -6.886

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 320.86

Relative PSA : 0.35221

PolarSurfaceArea : 157.67

Druglikeness : -5.7378

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.58065

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon :

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