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MolName : N-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

MolecularFormula : C18H16N3O4Br

Smiles : O=C(CNC(c(cc1)cc2c1OCCO2)=O)N/N=C\c1cccc(Br)c1

InChI : InChI=1S/C18H16BrN3O4/c19-14-3-1-2-12(8-14)10-21-22-17(23)11-20-18(24)13-4-5-15-16(9-13)26-7-6-25-15/h1-5,8-10H,6-7,11H2,(H,20,24)(H,22,23)

InChIK : KEOSIUJMIBTZQW-UHFFFAOYSA-N

TotalMolweight : 418.246

Molweight : 418.246

MonoisotopicMass : 417.032418

CLogP : 2.9893

CLogS : -4.504

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 282.61

Relative PSA : 0.28488

PolarSurfaceArea : 89.02

Druglikeness : -3.6462

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 : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Amides : 1

StereoCon :