3-[2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

Formula:C22H17N3O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.

MolName	3-[2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
MolecularFormula	C22H17N3O3
Smiles	N#C/C(/C(NCc1ccccc1)=O)=C/c1cccn1-c1cccc(C(O)=O)c1
InChI	InChI=1S/C22H17N3O3/c23-14-18(21(26)24-15-16-6-2-1-3-7-16)13-20-10-5-11-25(20)19-9-4-8-17(12-19)22(27)28/h1-13H,15H2,(H,24,26)(H,27,28)
InChIK	CVWNXSJDILUZNI-UHFFFAOYSA-N
TotalMolweight	371.395
Molweight	371.395
MonoisotopicMass	371.126992
CLogP	2.4217
CLogS	-5.936
H Acceptors	6
H Donors	2
TotalSurfaceArea	295.47
Relative PSA	0.24053
PolarSurfaceArea	95.12
Druglikeness	-0.47998
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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