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Chemical ID: 4916994
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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Experimental Annotations
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Descriptor Annotations
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