(E)-2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile

Formula:C20H13N3O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
MolecularFormula	C20H13N3O3
Smiles	N#C/C(/C(c1ccccc1)=O)=C\c1cccn1-c1cccc([N+]([O-])=O)c1
InChI	InChI=1S/C20H13N3O3/c21-14-16(20(24)15-6-2-1-3-7-15)12-17-10-5-11-22(17)18-8-4-9-19(13-18)23(25)26/h1-13H
InChIK	RYOYXIHLRGEDLN-UHFFFAOYSA-N
TotalMolweight	343.341
Molweight	343.341
MonoisotopicMass	343.095692
CLogP	2.4731
CLogS	-6.909
H Acceptors	6
TotalSurfaceArea	269.82
Relative PSA	0.23679
PolarSurfaceArea	91.61
Druglikeness	-7.2475
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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