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Chemical ID: 5309512
Chemical ID:
5309512
Name [?]:
methyl 4-isopropylthiadiazole-5-carboxylate
SMILES [?]:
CC(C)c1c(snn1)C(=O)OC
InChi [?]:
InChI=1/C7H10N2O2S/c1-4(2)5-6(7(10)11-3)12-9-8-5/h4H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,12,2,4,5,9,8,7,10,11,6/E:(1,2)/rA:12nCCCCCSNNCOOC/rB:s1;s2;s2;d4;s5;s6;s4d7;s5;d9;s9;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H10N2O2S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.05452 |
Area: | 348.67 |
Solvation: | -1.66223 |
Coulombic: | -21.271 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 186.233 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.1 |
LogP (Chemaxon): | 0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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