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C17H9N3O3ClF3 | Cheminformatics
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(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide

Molecular Formula : C17H9N3O3ClF3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.

MolName : (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide

MolecularFormula : C17H9N3O3ClF3

Smiles : N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)=C\c1cc([N+]([O-])=O)ccc1

InChI : InChI=1S/C17H9ClF3N3O3/c18-14-5-4-12(17(19,20)21)8-15(14)23-16(25)11(9-22)6-10-2-1-3-13(7-10)24(26)27/h1-8H,(H,23,25)

InChIK : HPMLLNQUVMZWJI-UHFFFAOYSA-N

TotalMolweight : 395.723

Molweight : 395.723

MonoisotopicMass : 395.028453

CLogP : 3.521

CLogS : -5.744

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 277.2

Relative PSA : 0.24704

PolarSurfaceArea : 98.71

Druglikeness : -13.973

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.51852

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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