4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoic acid

Formula:C13H9N3O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzoic acid
MolecularFormula	C13H9N3O6
Smiles	[O-][N+](C(C(NC(/C=C/c(cc1)ccc1C(O)=O)=N1)=O)=C1O)=O
InChI	InChI=1S/C13H9N3O6/c17-11-10(16(21)22)12(18)15-9(14-11)6-3-7-1-4-8(5-2-7)13(19)20/h1-6H,(H,19,20)(H2,14,15,17,18)
InChIK	DSASUMDUFGBWRV-UHFFFAOYSA-N
TotalMolweight	303.229
Molweight	303.229
MonoisotopicMass	303.049137
CLogP	-0.5954
CLogS	-4.031
H Acceptors	9
H Donors	3
TotalSurfaceArea	215.48
Relative PSA	0.49039
PolarSurfaceArea	144.81
Druglikeness	-2.613
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
Symmetricatoms	2
Amides	1
BasicNitrogens	1
AcidicOxygens	2
StereoCon

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