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

Formula:C21H19N2O4Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-chloro-5-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	2-chloro-5-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
MolecularFormula	C21H19N2O4Cl
Smiles	N#C/C(/C(NC1CCCCC1)=O)=C\c1ccc(-c(cc2)cc(C(O)=O)c2Cl)o1
InChI	InChI=1S/C21H19ClN2O4/c22-18-8-6-13(11-17(18)21(26)27)19-9-7-16(28-19)10-14(12-23)20(25)24-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H,24,25)(H,26,27)
InChIK	WPXZTMQTPBQYLA-UHFFFAOYSA-N
TotalMolweight	398.845
Molweight	398.845
MonoisotopicMass	398.103335
CLogP	3.8653
CLogS	-6.046
H Acceptors	6
H Donors	2
TotalSurfaceArea	305.66
Relative PSA	0.2562
PolarSurfaceArea	103.33
Druglikeness	-4.8476
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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

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