4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]benzoic acid

Formula:C16H10NO5Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]benzoic acid
MolecularFormula	C16H10NO5Cl
Smiles	[O-][N+](c(cc(cc1)C(/C=C/c(cc2)ccc2C(O)=O)=O)c1Cl)=O
InChI	InChI=1S/C16H10ClNO5/c17-13-7-6-12(9-14(13)18(22)23)15(19)8-3-10-1-4-11(5-2-10)16(20)21/h1-9H,(H,20,21)
InChIK	GYGKZGOBRICVQG-UHFFFAOYSA-N
TotalMolweight	331.71
Molweight	331.71
MonoisotopicMass	331.024751
CLogP	2.4733
CLogS	-5.049
H Acceptors	6
H Donors	1
TotalSurfaceArea	240.46
Relative PSA	0.28945
PolarSurfaceArea	100.19
Druglikeness	-4.9341
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.6087
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
AcidicOxygens	2
StereoCon

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