ChemDB: Chemical Search
Download
Chemical ID: 4690752
Chemical ID:
4690752
Name [?]:
methyl 4-imidazol-1-ylbenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)n2ccnc2
InChi [?]:
InChI=1/C11H10N2O2/c1-15-11(14)9-2-4-10(5-3-9)13-7-6-12-8-13/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,10,7,9,13,12,15,5,8,3,14,11,4,2/E:(2,3)(4,5)/rA:15nCOCOCCCCCCNCCNC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s11d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.82388 |
Area: | 381.014 |
Solvation: | -2.70146 |
Coulombic: | -29.5505 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 202.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.77 |
LogP (Chemaxon): | 0.96 |
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 |
---|