ChemDB: Chemical Search
Download
Chemical ID: 7085864
Chemical ID:
7085864
Name [?]:
3-hydroxypropyl-[1-(3-pyridyl)ethyl]ammonium
SMILES [?]:
CC(c1cccnc1)[NH2+]CCCO
InChi [?]:
InChI=1/C10H16N2O/c1-9(12-6-3-7-13)10-4-2-5-11-8-10/h2,4-5,8-9,12-13H,3,6-7H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,11,4,6,10,12,8,2,3,7,9,13/rA:13cCCCCCCNCN+CCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H17N2O+ |
All Atoms: | 30 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.0845 |
Area: | 378.056 |
Solvation: | -36.5359 |
Coulombic: | 16.8909 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 181.255 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 0.46 |
LogP (Chemaxon): | 0.28 |
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 |
---|