2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-3,5-diiodobenzoic acid

Formula:C17H10N3O5ClI2S Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-3,5-diiodobenzoic acid is not a drug-like molecule.

MolName	2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-3,5-diiodobenzoic acid
MolecularFormula	C17H10N3O5ClI2S
Smiles	[O-][N+](c(cc(/C=C/C(NC(Nc(c(C(O)=O)cc(I)c1)c1I)=S)=O)cc1)c1Cl)=O
InChI	InChI=1S/C17H10ClI2N3O5S/c18-11-3-1-8(5-13(11)23(27)28)2-4-14(24)21-17(29)22-15-10(16(25)26)6-9(19)7-12(15)20/h1-7H,(H,25,26)(H2,21,22,24,29)
InChIK	QKVWRPHKUGBFIB-UHFFFAOYSA-N
TotalMolweight	657.601
Molweight	657.601
MonoisotopicMass	656.811915
CLogP	3.3624
CLogS	-7.284
H Acceptors	8
H Donors	3
TotalSurfaceArea	348.65
Relative PSA	0.34568
PolarSurfaceArea	156.34
Druglikeness	-4.8961
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; thio-amide/urea
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Amides	1
AcidicOxygens	2
StereoCon

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