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Chemical ID: 5567626
Chemical ID:
5567626
Name [?]:
(5-phenyl-1,3,4-thiadiazol-2-yl)ammonium
SMILES [?]:
c1ccc(cc1)c2nnc(s2)[NH3+]
InChi [?]:
InChI=1/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,10,12,8,9,11/E:(2,3)(4,5)/rA:12nCCCCCCCNNCSN+/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N3S+ |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.7172 |
Area: | 338.733 |
Solvation: | -42.1855 |
Coulombic: | 43.8585 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 178.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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