Chemical ID: 4916994

Cn1cnc(c1Sc2ccccn2)[N+](=O)[O-]
Chemical ID:
4916994
Name [?]:
2-(3-methyl-5-nitro-imidazol-4-yl)sulfanylpyridine
SMILES [?]:
Cn1cnc(c1Sc2ccccn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H8N4O2S/c1-12-6-11-8(13(14)15)9(12)16-7-4-2-3-5-10-7/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,12,3,8,5,6,13,4,2,14,15,16,7/E:(14,15)/CRV:13.5/rA:16nCNCNCCSCCCCCNN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s10;d11;d8s12;s5;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8N4O2S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:3.68404
Area:396.039
Solvation:-6.21694
Coulombic:-34.3355
Bond Count [?]
All:17
Single:11
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:236.252
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.56
LogP (Chemaxon):2.49

Name Annotations

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Descriptor Annotations

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