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MolName : 5-bromo-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide

MolecularFormula : C17H11N4O4Br

Smiles : [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(c2cc(Br)cnc2)=O)o1)=O

InChI : InChI=1S/C17H11BrN4O4/c18-13-7-12(8-19-9-13)17(23)21-20-10-15-5-6-16(26-15)11-1-3-14(4-2-11)22(24)25/h1-10H,(H,21,23)

InChIK : OASBYVQKGAQFRT-UHFFFAOYSA-N

TotalMolweight : 415.202

Molweight : 415.202

MonoisotopicMass : 413.996367

CLogP : 2.9432

CLogS : -5.68

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 277.5

Relative PSA : 0.32977

PolarSurfaceArea : 113.31

Druglikeness : -0.40999

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :