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C19H12N3O5F3 | Cheminformatics

(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

Molecular Formula : C19H12N3O5F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.

MolName : (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

MolecularFormula : C19H12N3O5F3

Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1c(C(F)(F)F)cccc1

InChI : InChI=1S/C19H12F3N3O5/c20-19(21,22)13-4-2-1-3-11(13)7-12(10-23)18(26)24-14-8-16-17(30-6-5-29-16)9-15(14)25(27)28/h1-4,7-9H,5-6H2,(H,24,26)

InChIK : AVSREDOKTPLSOU-UHFFFAOYSA-N

TotalMolweight : 419.314

Molweight : 419.314

MonoisotopicMass : 419.072906

CLogP : 2.8938

CLogS : -5.19

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 295.8

Relative PSA : 0.29912

PolarSurfaceArea : 117.17

Druglikeness : -21.093

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.46667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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