[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate

Formula:C22H15NO5 Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate is a drug-like molecule.

MolName	[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
MolecularFormula	C22H15NO5
Smiles	[O-][N+](c(cc1)ccc1C(Oc1c(/C=C/C(c2ccccc2)=O)cccc1)=O)=O
InChI	InChI=1S/C22H15NO5/c24-20(16-6-2-1-3-7-16)15-12-17-8-4-5-9-21(17)28-22(25)18-10-13-19(14-11-18)23(26)27/h1-15H
InChIK	XTVUPABWKGERNQ-UHFFFAOYSA-N
TotalMolweight	373.363
Molweight	373.363
MonoisotopicMass	373.095024
CLogP	3.8127
CLogS	-5.77
H Acceptors	6
TotalSurfaceArea	288.45
Relative PSA	0.23054
PolarSurfaceArea	89.19
Druglikeness	-4.9484
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	2
Symmetricatoms	4
AcidicOxygens	1
StereoCon

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1 - [2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate | 2 - [2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate

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