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MolName : N-[2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

MolecularFormula : C16H14N4O6S

Smiles : [O-][N+](c1ccc(/C=N\NC(CNC(c(cc2)cc3c2OCCO3)=O)=O)s1)=O

InChI : InChI=1S/C16H14N4O6S/c21-14(19-18-8-11-2-4-15(27-11)20(23)24)9-17-16(22)10-1-3-12-13(7-10)26-6-5-25-12/h1-4,7-8H,5-6,9H2,(H,17,22)(H,19,21)

InChIK : XVYBWZGUVHFJMF-UHFFFAOYSA-N

TotalMolweight : 390.375

Molweight : 390.375

MonoisotopicMass : 390.063406

CLogP : 1.3987

CLogS : -4.29

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 283.59

Relative PSA : 0.46296

PolarSurfaceArea : 163.08

Druglikeness : -5.6677

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Amides : 1

AcidicOxygens : 1

StereoCon :