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Chemical ID: 4727388
Chemical ID:
4727388
Name [?]:
3-methyl-5-(4-methylthiadiazol-5-yl)-isoxazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(on1)c2c(nns2)C)C(=O)O
InChi [?]:
InChI=1/C8H7N3O3S/c1-3-5(8(12)13)6(14-10-3)7-4(2)9-11-15-7/h1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,12,2,8,3,4,7,13,9,6,10,14,15,5,11/E:(12,13)/rA:15nCCCCONCCNNSCCOO/rB:s1;s2;d3;s4;d2s5;s4;d7;s8;d9;s7s10;s8;s3;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N3O3S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50552 |
Area: | 371.814 |
Solvation: | -2.78983 |
Coulombic: | -30.2539 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 225.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.97 |
LogP (Chemaxon): | -0.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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