4-[[(E)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

Formula:C21H12N3O6Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none 4-[[(E)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is a drug-like molecule.

MolName	4-[[(E)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
MolecularFormula	C21H12N3O6Cl
Smiles	N#C/C(/C(Nc(cc1)ccc1C(O)=O)=O)=C\c1ccc(-c(cc(cc2)[N+]([O-])=O)c2Cl)o1
InChI	InChI=1S/C21H12ClN3O6/c22-18-7-5-15(25(29)30)10-17(18)19-8-6-16(31-19)9-13(11-23)20(26)24-14-3-1-12(2-4-14)21(27)28/h1-10H,(H,24,26)(H,27,28)
InChIK	NYGVJFGPSDSDGX-UHFFFAOYSA-N
TotalMolweight	437.794
Molweight	437.794
MonoisotopicMass	437.041464
CLogP	3.0967
CLogS	-6.439
H Acceptors	9
H Donors	2
TotalSurfaceArea	321.29
Relative PSA	0.33842
PolarSurfaceArea	149.15
Druglikeness	-5.7486
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.58065
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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1 - 4-[[(E)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid | 2 - 4-[[(E)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

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