4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate

Formula:C17H10N2O3Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is a drug-like molecule.

MolName	4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
MolecularFormula	C17H10N2O3Br
Smiles	N#C/C(/C(Nc1cccc(Br)c1)=O)=C\c(cc1)ccc1C([O-])=O
InChI	InChI=1S/C17H11BrN2O3/c18-14-2-1-3-15(9-14)20-16(21)13(10-19)8-11-4-6-12(7-5-11)17(22)23/h1-9H,(H,20,21)(H,22,23)/p-1
InChIK	MZUZBZGRDYZGEU-UHFFFAOYSA-M
TotalMolweight	370.181
Molweight	370.181
MonoisotopicMass	368.987479
CLogP	1.1226
CLogS	-4.617
H Acceptors	5
H Donors	1
TotalSurfaceArea	252.56
Relative PSA	0.25887
PolarSurfaceArea	93.02
Druglikeness	-3.4261
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.6087
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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