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Chemical ID: 7121596
Chemical ID:
7121596
Name [?]:
[3-(2,4-dichlorophenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
CC(C)(C)[NH2+]CC(COc1ccc(cc1Cl)Cl)O
InChi [?]:
InChI=1/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-5-4-9(14)6-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,12,11,14,6,8,13,7,15,10,2,17,16,5,18,9/E:(1,2,3)/rA:18cCCCCN+CCCOCCCCCCClClO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20Cl2NO2+ |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.8648 |
Area: | 500.58 |
Solvation: | -36.3793 |
Coulombic: | 11.5526 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.209 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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