ChemDB: Chemical Search
Download
Chemical ID: 6699733
Chemical ID:
6699733
Name [?]:
2-(hydroxymethyl)-2-(1H-pyridin-2-yl)propane-1,3-diol
SMILES [?]:
c1cc[nH+]c(c1)C(CO)(CO)CO
InChi [?]:
InChI=1/C9H13NO3/c11-5-9(6-12,7-13)8-3-1-2-4-10-8/h1-4,11-13H,5-7H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,10,12,5,7,4,9,11,13/E:(5,6,7)(11,12,13)/rA:13nCCCN+CCCCOCOCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s7;s10;s7;s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14NO3+ |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.6046 |
Area: | 341.817 |
Solvation: | -34.1501 |
Coulombic: | -42.0474 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 184.212 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -1.56 |
LogP (Chemaxon): | -0.25 |
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 |
---|