(Z)-N-benzyl-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enamide

Formula:C17H12N3O4Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-N-benzyl-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enamide is a drug-like molecule.

MolName	(Z)-N-benzyl-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enamide
MolecularFormula	C17H12N3O4Br
Smiles	N#C/C(/C(NCc1ccccc1)=O)=C/c(cc1[N+]([O-])=O)cc(Br)c1O
InChI	InChI=1S/C17H12BrN3O4/c18-14-7-12(8-15(16(14)22)21(24)25)6-13(9-19)17(23)20-10-11-4-2-1-3-5-11/h1-8,22H,10H2,(H,20,23)
InChIK	GDFDUKOURMKRLZ-UHFFFAOYSA-N
TotalMolweight	402.203
Molweight	402.203
MonoisotopicMass	401.001118
CLogP	2.1556
CLogS	-4.584
H Acceptors	7
H Donors	2
TotalSurfaceArea	271.06
Relative PSA	0.30097
PolarSurfaceArea	118.94
Druglikeness	-8.152
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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