ChemDB: Chemical Search
Download
Chemical ID: 7202269
Chemical ID:
7202269
Name [?]:
[3-(2,4-dichlorophenoxy)-2-hydroxy-propyl]-(2-hydroxy-1,1-dimethyl-ethyl)-ammonium
SMILES [?]:
CC(C)(CO)[NH2+]CC(COc1ccc(cc1Cl)Cl)O
InChi [?]:
InChI=1/C13H19Cl2NO3/c1-13(2,8-17)16-6-10(18)7-19-12-4-3-9(14)5-11(12)15/h3-5,10,16-18H,6-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,13,12,15,7,9,4,14,8,16,11,2,18,17,6,5,19,10/E:(1,2)/rA:19cCCCCON+CCCOCCCCCCClClO/rB:s1;s2;s2;s4;s2;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20Cl2NO3+ |
All Atoms: | 39 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.8761 |
Area: | 516.96 |
Solvation: | -38.8001 |
Coulombic: | -2.40146 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.208 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.12 |
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 |
---|