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C17H13N3O2BrF3 | Cheminformatics
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N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

Molecular Formula : C17H13N3O2BrF3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is a drug-like molecule.

MolName : N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

MolecularFormula : C17H13N3O2BrF3

Smiles : O=C(CC(N/N=C\c(cc1)ccc1Br)=O)Nc1cc(C(F)(F)F)ccc1

InChI : InChI=1S/C17H13BrF3N3O2/c18-13-6-4-11(5-7-13)10-22-24-16(26)9-15(25)23-14-3-1-2-12(8-14)17(19,20)21/h1-8,10H,9H2,(H,23,25)(H,24,26)

InChIK : PXDZFTXWNPRKSJ-UHFFFAOYSA-N

TotalMolweight : 428.207

Molweight : 428.207

MonoisotopicMass : 427.014322

CLogP : 4.1718

CLogS : -5.407

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 278.05

Relative PSA : 0.21762

PolarSurfaceArea : 70.56

Druglikeness : -6.9338

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 4

Amides : 1

StereoCon :

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1 - N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
2 - N'-[(Z)-(4-bromophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
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