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Chemical ID: 6759379
Chemical ID:
6759379
Name [?]:
(5-butyl-1,3,4-thiadiazol-2-yl)-(p-tolylsulfonyl)azanide
SMILES [?]:
CCCCc1nnc(s1)[N-]S(=O)(=O)c2ccc(cc2)C
InChi [?]:
InChI=1/C13H16N3O2S2/c1-3-4-5-12-14-15-13(19-12)16-20(17,18)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3/q-1
InChi Info:
AuxInfo=1/0/N:1,20,2,3,4,16,18,15,19,17,14,5,8,6,7,10,12,13,9,11/E:(6,7)(8,9)(17,18)/CRV:16-1,20.6/rA:20nCCCCCNNCSN-SOOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N3O2S2- |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.0084 |
Area: | 520.094 |
Solvation: | -35.0108 |
Coulombic: | 20.2905 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.9 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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