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C17H11N3O5Br2S | Cheminformatics
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3,5-dibromo-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Molecular 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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