Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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

MolecularFormula : C19H13N3O6F2

Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(F)F

InChI : InChI=1S/C19H13F2N3O6/c20-19(21)30-13-3-1-11(2-4-13)7-12(10-22)18(25)23-14-8-16-17(29-6-5-28-16)9-15(14)24(26)27/h1-4,7-9,19H,5-6H2,(H,23,25)

InChIK : RYUNEMJSFOMXKP-UHFFFAOYSA-N

TotalMolweight : 417.323

Molweight : 417.323

MonoisotopicMass : 417.077243

CLogP : 2.2149

CLogS : -5.034

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 301.54

Relative PSA : 0.32659

PolarSurfaceArea : 126.4

Druglikeness : -16.659

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.56667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 3

Amides : 1

AcidicOxygens : 1

StereoCon :