Chemical ID: 6694444

CCS(=O)(=O)CCn1c(ncc1N(=O)=O)C
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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