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MolName : 2-chloro-N-[3-[(E)-2-cyano-3-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxoprop-1-enyl]phenyl]benzamide

MolecularFormula : C25H17N4O6Cl

Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1cccc(NC(c(cccc2)c2Cl)=O)c1

InChI : InChI=1S/C25H17ClN4O6/c26-19-7-2-1-6-18(19)25(32)28-17-5-3-4-15(11-17)10-16(14-27)24(31)29-20-12-22-23(36-9-8-35-22)13-21(20)30(33)34/h1-7,10-13H,8-9H2,(H,28,32)(H,29,31)

InChIK : ICNDCSRJNWNGLT-UHFFFAOYSA-N

TotalMolweight : 504.885

Molweight : 504.885

MonoisotopicMass : 504.083663

CLogP : 3.799

CLogS : -6.66

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 370.73

Relative PSA : 0.30475

PolarSurfaceArea : 146.27

Druglikeness : -13.825

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.52778

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 5

Amides : 2

AcidicOxygens : 1

StereoCon :