[4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate

Formula:C21H13N2O4I Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is a drug-like molecule.

MolName	[4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
MolecularFormula	C21H13N2O4I
Smiles	N#C/C(/C(Nc1cccc(I)c1)=O)=C\c(cc1)ccc1OC(c1ccco1)=O
InChI	InChI=1S/C21H13IN2O4/c22-16-3-1-4-17(12-16)24-20(25)15(13-23)11-14-6-8-18(9-7-14)28-21(26)19-5-2-10-27-19/h1-12H,(H,24,25)
InChIK	DLVYRGUKANYZGJ-UHFFFAOYSA-N
TotalMolweight	484.244
Molweight	484.244
MonoisotopicMass	483.992006
CLogP	4.0446
CLogS	-5.938
H Acceptors	6
H Donors	1
TotalSurfaceArea	312.13
Relative PSA	0.24096
PolarSurfaceArea	92.33
Druglikeness	-1.4608
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	1
Symmetricatoms	2
Amides	1
StereoCon

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