4-[[2-bromo-4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

Formula:C24H15N2O6Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[[2-bromo-4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is not a drug-like molecule.

MolName	4-[[2-bromo-4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
MolecularFormula	C24H15N2O6Br
Smiles	N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(cc1)cc(Br)c1OCc(cc1)ccc1C(O)=O
InChI	InChI=1S/C24H15BrN2O6/c25-21-11-16(6-9-22(21)33-14-15-4-7-17(8-5-15)24(29)30)10-19(13-26)23(28)18-2-1-3-20(12-18)27(31)32/h1-12H,14H2,(H,29,30)
InChIK	ZNCLFLFWDDJIDY-UHFFFAOYSA-N
TotalMolweight	507.295
Molweight	507.295
MonoisotopicMass	506.011349
CLogP	3.7926
CLogS	-6.76
H Acceptors	8
H Donors	1
TotalSurfaceArea	347.11
Relative PSA	0.26839
PolarSurfaceArea	133.21
Druglikeness	-10.765
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.60606
Fragments	1
Non HAtoms	33
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	4
Symmetricatoms	2
AcidicOxygens	2
StereoCon

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