ChemDB: Chemical Search
Download
Chemical ID: 4514896
Chemical ID:
4514896
Name [?]:
2-(2-methylimidazol-1-yl)carbonylterephthalic acid
SMILES [?]:
Cc1nccn1C(=O)c2cc(ccc2C(=O)O)C(=O)O
InChi [?]:
InChI=1/C13H10N2O5/c1-7-14-4-5-15(7)11(16)10-6-8(12(17)18)2-3-9(10)13(19)20/h2-6H,1H3,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,12,13,4,5,10,2,11,14,9,7,18,15,3,6,8,19,20,16,17/E:(17,18)(19,20)/rA:20nCCNCCNCOCCCCCCCOOCOO/rB:s1;d2;s3;d4;s2s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d15;s15;s11;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.55374 |
Area: | 437.562 |
Solvation: | -4.3853 |
Coulombic: | -72.9615 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.229 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.52 |
LogP (Chemaxon): | -0.68 |
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 |
---|