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Chemical ID: 7130595
Chemical ID:
7130595
Name [?]:
[3-(4-chlorophenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COc1ccc(cc1)Cl)O
InChi [?]:
InChI=1/C12H18ClNO2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,11,13,10,14,5,7,2,12,6,9,15,4,16,8/E:(1,2)(3,4)(5,6)/rA:16cCCCN+CCCOCCCCCCClO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s6;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19ClNO2+ |
All Atoms: | 35 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.6691 |
Area: | 452.554 |
Solvation: | -36.9829 |
Coulombic: | 11.7931 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 244.738 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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