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Chemical ID: 7116826
Chemical ID:
7116826
Name [?]:
4-(5-amino-1,3,4-thiadiazol-2-yl)-2-methoxy-phenol
SMILES [?]:
COc1cc(ccc1O)c2nnc(s2)N
InChi [?]:
InChI=1/C9H9N3O2S/c1-14-7-4-5(2-3-6(7)13)8-11-12-9(10)15-8/h2-4,13H,1H3,(H2,10,12)
InChi Info:
AuxInfo=1/1/N:1,6,7,4,5,8,3,10,13,15,11,12,9,2,14/rA:15nCOCCCCCCOCNNCSN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;d10;s11;d12;s10s13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.16299 |
Area: | 390.353 |
Solvation: | -3.59583 |
Coulombic: | -44.7863 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 223.253 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.9 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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