4-[(E)-2-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid

Formula:C23H15N2O5Br Mutagenic:none Tumorigenic:low Reproductive Effective:high 4-[(E)-2-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-2-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
MolecularFormula	C23H15N2O5Br
Smiles	N#C/C(/c(cc1)ccc1C(O)=O)=C/c(cc1)cc(Br)c1OCc1cc([N+]([O-])=O)ccc1
InChI	InChI=1S/C23H15BrN2O5/c24-21-12-15(10-19(13-25)17-5-7-18(8-6-17)23(27)28)4-9-22(21)31-14-16-2-1-3-20(11-16)26(29)30/h1-12H,14H2,(H,27,28)
InChIK	OLHINPUNNJYDPM-UHFFFAOYSA-N
TotalMolweight	479.285
Molweight	479.285
MonoisotopicMass	478.016434
CLogP	3.9694
CLogS	-6.277
H Acceptors	7
H Donors	1
TotalSurfaceArea	329.36
Relative PSA	0.24326
PolarSurfaceArea	116.14
Druglikeness	-11.752
Mutagenic	none
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.6129
Fragments	1
Non HAtoms	31
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	4
Symmetricatoms	2
AcidicOxygens	2
StereoCon

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