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HCl C9H7N3O2S | Cheminformatics

4-(3-nitrophenyl)-1,3-dihydroimidazole-2-thione;hydrochloride

Molecular Formula : HCl.C9H7N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-(3-nitrophenyl)-1,3-dihydroimidazole-2-thione;hydrochloride

MolecularFormula : HCl.C9H7N3O2S

Smiles : [O-][N+](c1cccc(C(N2)=CNC2=S)c1)=O.Cl

InChI : InChI=1S/C9H7N3O2S.ClH/c13-12(14)7-3-1-2-6(4-7)8-5-10-9(15)11-8;/h1-5H,(H2,10,11,15);1H

InChIK : SPLGVENSJDSTRQ-UHFFFAOYSA-N

TotalMolweight : 257.701

Molweight : 221.24

MonoisotopicMass : 221.025897

CLogP : 0.5935

CLogS : -3.082

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 163.77

Relative PSA : 0.49667

PolarSurfaceArea : 101.97

Druglikeness : -5.25

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; thio-amide/urea

Shape Index : 0.6

Fragments : 2

Non HAtoms : 15

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

AcidicOxygens : 1

StereoCon :

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