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Chemical ID: 4691263
Chemical ID:
4691263
Name [?]:
2-methyl-2-(1,2,4-triazol-1-yl)propanoic acid
SMILES [?]:
CC(C)(C(=O)O)n1cncn1
InChi [?]:
InChI=1/C6H9N3O2/c1-6(2,5(10)11)9-4-7-3-8-9/h3-4H,1-2H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,3,10,8,4,2,9,11,7,5,6/E:(1,2)(10,11)/rA:11nCCCCOONCNCN/rB:s1;s2;s2;d4;s4;s2;s7;d8;s9;s7d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H9N3O2 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.9268 |
Area: | 303.587 |
Solvation: | -2.66287 |
Coulombic: | -36.5334 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 155.155 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | -0.24 |
LogP (Chemaxon): | -0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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