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Chemical ID: 5367223
Chemical ID:
5367223
Name [?]:
[2-(4-chlorophenyl)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(C)(c1ccc(cc1)Cl)O
InChi [?]:
InChI=1/C12H18ClNO/c1-9(2)14-8-12(3,15)10-4-6-11(13)7-5-10/h4-7,9,14-15H,8H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,7,9,13,10,12,5,2,8,11,6,14,4,15/E:(1,2)(4,5)(6,7)/rA:15cCCCN+CCCCCCCCCClO/rB:s1;s2;s2;s4;s5;s6;s6;s8;d9;s10;d11;d8s12;s11;s6;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19ClNO+ |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.2812 |
Area: | 421.376 |
Solvation: | -33.8156 |
Coulombic: | 16.8117 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 228.738 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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