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Chemical ID: 4661338
Chemical ID:
4661338
Name [?]:
quinuclidin-3-yl benzoate
SMILES [?]:
c1ccc(cc1)C(=O)OC2CN3CCC2CC3
InChi [?]:
InChI=1/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,16,13,17,11,15,4,10,7,12,8,9/E:(2,3)(4,5)(6,7)(8,9)/rA:17cCCCCCCCOOCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s10s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.63956 |
Area: | 407.552 |
Solvation: | -1.54925 |
Coulombic: | -27.0364 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.29 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.38 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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