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Chemical ID: 5784653
Chemical ID:
5784653
Name [?]:
ethyl 2-oxo-5-(2-pyridylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1c([nH]c(=O)[nH]1)CSc2ccccn2
InChi [?]:
InChI=1/C12H13N3O3S/c1-2-18-11(16)10-8(14-12(17)15-10)7-19-9-5-3-4-6-13-9/h3-6H,2,7H2,1H3,(H2,14,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,18,12,7,14,6,4,9,19,8,11,5,10,3,13/rA:19nCCOCOCCNCONCSCCCCCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s9;s7;s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15367 |
Area: | 476.021 |
Solvation: | -2.74685 |
Coulombic: | -59.2856 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 279.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.82 |
LogP (Chemaxon): | 0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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