ChemDB: Chemical Search
Download
Chemical ID: 4953761
Chemical ID:
4953761
Name [?]:
4-(2-hydroxyethyl-methyl-amino)benzenediazonium
SMILES [?]:
CN(CCO)c1ccc(cc1)[N+]#N
InChi [?]:
InChI=1/C9H12N3O/c1-12(6-7-13)9-4-2-8(11-10)3-5-9/h2-5,13H,6-7H2,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,8,10,7,11,3,4,9,6,13,12,2,5/E:(2,3)(4,5)/CRV:11+1/rA:13cCNCCOCCCCCCN+N/rB:s1;s2;s3;s4;s2;s6;d7;s8;d9;d6s10;s9;t12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12N3O+ |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.5054 |
Area: | 352.616 |
Solvation: | -31.3208 |
Coulombic: | 7.75707 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 178.211 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -0.1 |
LogP (Chemaxon): | 0.05 |
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 |
---|