ChemDB: Chemical Search
Download
Chemical ID: 4552910
Chemical ID:
4552910
Name [?]:
2H-triazole-4,5-dicarboxylic acid
SMILES [?]:
c1(c(n[nH]n1)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)
InChi Info:
AuxInfo=1/1/N:1,2,9,6,5,3,4,10,11,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/rA:11nCCNNNCOOCOO/rB:s1;d2;s3;d1s4;s2;d6;s6;s1;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C4H3N3O4 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.09552 |
Area: | 291.075 |
Solvation: | -3.18136 |
Coulombic: | -63.1023 |
Bond Count [?]
All: | 11 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 157.084 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.22 |
LogP (Chemaxon): | -0.48 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|