[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate

Formula:C22H16N3O3Br Mutagenic:none Tumorigenic:none Reproductive Effective:high [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate is a drug-like molecule.

MolName	[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate
MolecularFormula	C22H16N3O3Br
Smiles	C=C([C@H](C(COC(c1cc(-c2cccc(Br)c2)nc2ccccc12)=O)=O)C#N)N
InChI	InChI=1S/C22H16BrN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-5-4-6-15(23)9-14)26-19-8-3-2-7-16(17)19/h2-10,18H,1,12,25H2/t18-/m1/s1
InChIK	IXFNXWOSFXRIBY-GOSISDBHSA-N
TotalMolweight	450.291
Molweight	450.291
MonoisotopicMass	449.037503
CLogP	3.7944
CLogS	-6.091
H Acceptors	6
H Donors	1
TotalSurfaceArea	309.75
Relative PSA	0.24497
PolarSurfaceArea	106.07
Druglikeness	-6.6003
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	4
Aromatic Nitrogens	1
BasicNitrogens	1
StereoCon	this enantiomer

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