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MolName : 2-cyano-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide

MolecularFormula : C21H17N5O3

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

InChI : InChI=1S/C21H17N5O3/c22-9-8-20(27)24-23-13-16-14-26(17-4-2-1-3-5-17)25-21(16)15-6-7-18-19(12-15)29-11-10-28-18/h1-7,12-14H,8,10-11H2,(H,24,27)

InChIK : WPJGWQRWIBZWIN-UHFFFAOYSA-N

TotalMolweight : 387.398

Molweight : 387.398

MonoisotopicMass : 387.13314

CLogP : 2.3556

CLogS : -4.664

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 304.2

Relative PSA : 0.28734

PolarSurfaceArea : 101.53

Druglikeness : -8.57

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.51724

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 5

Symmetricatoms : 2

Aromatic Nitrogens : 2

StereoCon :