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Chemical ID: 6710496
Chemical ID:
6710496
Name [?]:
[3-(4-chloro-3-methyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
Cc1cc(ccc1Cl)OCC(C[NH2+]C(C)C)O
InChi [?]:
InChI=1/C13H20ClNO2/c1-9(2)15-7-11(16)8-17-12-4-5-13(14)10(3)6-12/h4-6,9,11,15-16H,7-8H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:15,16,1,5,6,3,12,10,14,2,11,4,7,8,13,17,9/E:(1,2)/rA:17cCCCCCCCClOCCCN+CCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;s13;s14;s14;s11;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21ClNO2+ |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.1988 |
Area: | 473.002 |
Solvation: | -37.0239 |
Coulombic: | 11.9341 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 258.764 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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