3,5-dibromo-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Formula:C17H11N3O5Br2S Mutagenic:none Tumorigenic:none Reproductive Effective:high 3,5-dibromo-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid is not a drug-like molecule.

MolName	3,5-dibromo-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
MolecularFormula	C17H11N3O5Br2S
Smiles	[O-][N+](c1cccc(/C=C/C(NC(Nc(c(C(O)=O)cc(Br)c2)c2Br)=S)=O)c1)=O
InChI	InChI=1S/C17H11Br2N3O5S/c18-10-7-12(16(24)25)15(13(19)8-10)21-17(28)20-14(23)5-4-9-2-1-3-11(6-9)22(26)27/h1-8H,(H,24,25)(H2,20,21,23,28)
InChIK	BAAQJHJKLIUOHL-UHFFFAOYSA-N
TotalMolweight	529.164
Molweight	529.164
MonoisotopicMass	526.878614
CLogP	3.3326
CLogS	-6.184
H Acceptors	8
H Donors	3
TotalSurfaceArea	317.93
Relative PSA	0.37908
PolarSurfaceArea	156.34
Druglikeness	-7.3368
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; thio-amide/urea
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	11
Electronegative Atoms	11
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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