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Chemical ID: 6731437
Chemical ID:
6731437
Name [?]:
8-phenyl-1-azoniabicyclo[2.2.2]octan-8-ol
SMILES [?]:
c1ccc(cc1)C2(C[NH+]3CCC2CC3)O
InChi [?]:
InChI=1/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,13,10,14,8,4,12,7,9,15/E:(2,3)(4,5)(6,7)(8,9)/rA:15cCCCCCCCCN+CCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s12;s9s13;s7;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18NO+ |
All Atoms: | 33 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.7591 |
Area: | 349.66 |
Solvation: | -31.5006 |
Coulombic: | 11.4294 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 204.288 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.38 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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