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MolName : (E)-N-benzyl-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

MolecularFormula : C28H22N4O3

Smiles : N#C/C(/C(NCc1ccccc1)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2

InChI : InChI=1S/C28H22N4O3/c29-17-22(28(33)30-18-20-7-3-1-4-8-20)15-23-19-32(24-9-5-2-6-10-24)31-27(23)21-11-12-25-26(16-21)35-14-13-34-25/h1-12,15-16,19H,13-14,18H2,(H,30,33)

InChIK : FXBODIPHFOXVOE-UHFFFAOYSA-N

TotalMolweight : 462.508

Molweight : 462.508

MonoisotopicMass : 462.169191

CLogP : 3.5955

CLogS : -5.281

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 363.91

Relative PSA : 0.20857

PolarSurfaceArea : 89.17

Druglikeness : -6.2617

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.48571

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 5

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 2

StereoCon :