ChemDB: Chemical Search
Download
Chemical ID: 6698781
Chemical ID:
6698781
Name [?]:
methyl 1,3-dihydrobenzoimidazol-2-ylaminoformate
SMILES [?]:
COC(=O)Nc1[nH]c2ccccc2[nH+]1
InChi [?]:
InChI=1/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)/p+1
InChi Info:
AuxInfo=1/1/N:1,10,11,9,12,8,13,6,3,7,14,5,4,2/E:(2,3)(4,5)(6,7)(10,11)/rA:14nCOCONCNCCCCCCN+/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s10;d11;d8s12;d6s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N3O2+ |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.5779 |
Area: | 356.105 |
Solvation: | -32.4805 |
Coulombic: | -38.87 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 192.195 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.36 |
LogP (Chemaxon): | 2.41 |
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 |
---|