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Chemical ID: 6711349
Chemical ID:
6711349
Name [?]:
(8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl) 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)OC2CC3CCC(C2)[NH+]3C
InChi [?]:
InChI=1/C17H23NO3/c1-3-20-15-8-4-12(5-9-15)17(19)21-16-10-13-6-7-14(11-16)18(13)2/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,2,6,8,16,17,5,9,14,19,7,15,18,4,13,10,20,11,3,12/E:(4,5)(6,7)(8,9)(10,11)(13,14)/rA:21cCCOCCCCCCCOOCCCCCCCN+C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;s14;s15;s16;s17;s13s18;s15s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24NO3+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -19.2588 |
Area: | 498.891 |
Solvation: | -31.7311 |
Coulombic: | 2.6056 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.27 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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