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Chemical ID: 4731431
Chemical ID:
4731431
Name [?]:
2-[(4,5-dichloroimidazol-1-yl)methyl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILES [?]:
CSc1nnc(o1)Cn2cnc(c2Cl)Cl
InChi [?]:
InChI=1/C7H6Cl2N4OS/c1-15-7-12-11-4(14-7)2-13-3-10-5(8)6(13)9/h3H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,10,6,12,13,3,15,14,11,5,4,9,7,2/rA:15nCSCNNCOCNCNCCClCl/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;d10;s11;s9d12;s13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6Cl2N4OS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88118 |
Area: | 422.198 |
Solvation: | -1.67378 |
Coulombic: | -27.8585 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 265.12 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.23 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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