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Chemical ID: 6694444
Chemical ID:
6694444
Name [?]:
1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole
SMILES [?]:
CCS(=O)(=O)CCn1c(ncc1N(=O)=O)C
InChi [?]:
InChI=1/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,7,6,11,9,12,10,8,13,14,15,4,5,3/E:(12,13)(14,15)/CRV:11.5,16.6/rA:16nCCSOOCCNCNCCNOOC/rB:s1;s2;d3;d3;s3;s6;s7;s8;d9;s10;s8d11;s12;d13;d13;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H13N3O4S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.85013 |
Area: | 411.237 |
Solvation: | -8.43081 |
Coulombic: | -26.0073 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 247.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.74 |
LogP (Chemaxon): | -0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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