2-chloro-4-[5-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

Formula:C21H11N2O6Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-chloro-4-[5-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	2-chloro-4-[5-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
MolecularFormula	C21H11N2O6Cl
Smiles	N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1ccc(-c(cc2)cc(Cl)c2C(O)=O)o1
InChI	InChI=1S/C21H11ClN2O6/c22-18-10-12(4-6-17(18)21(26)27)19-7-5-16(30-19)9-14(11-23)20(25)13-2-1-3-15(8-13)24(28)29/h1-10H,(H,26,27)
InChIK	OTDFUULBPSIEHR-UHFFFAOYSA-N
TotalMolweight	422.779
Molweight	422.779
MonoisotopicMass	422.030565
CLogP	3.2642
CLogS	-6.781
H Acceptors	8
H Donors	1
TotalSurfaceArea	309.83
Relative PSA	0.31395
PolarSurfaceArea	137.12
Druglikeness	-7.5123
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
AcidicOxygens	2
StereoCon

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