3-[(E)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid

Formula:C10H7NO6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[(E)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid is a drug-like molecule.

MolName	3-[(E)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid
MolecularFormula	C10H7NO6
Smiles	[O-][N+](c(ccc(C(O)=O)c1)c1/C(/C=O)=C\O)=O
InChI	InChI=1S/C10H7NO6/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17/h1-5,12H,(H,14,15)
InChIK	KCVPQUFRMLPEHX-UHFFFAOYSA-N
TotalMolweight	237.167
Molweight	237.167
MonoisotopicMass	237.027339
CLogP	-0.9802
CLogS	-2.109
H Acceptors	7
H Donors	2
TotalSurfaceArea	171.63
Relative PSA	0.48185
PolarSurfaceArea	120.42
Druglikeness	-8.4447
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.47059
Fragments	1
Non HAtoms	17
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
AcidicOxygens	2
StereoCon

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