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Chemical ID: 3966930
Chemical ID:
3966930
Name [?]:
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-3-yl) 2-hydroxy-2-phenyl-acetate
SMILES [?]:
C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C
InChi [?]:
InChI=1/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,21,17,16,18,15,19,4,5,9,7,14,3,6,8,13,11,2,20,12,10/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:18+1/rA:21cCN+CCCCCCCOCOCCCCCCCOC/rB:s1;s2;s3;s4;s2s5;s6;s7;s3s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24NO3+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -17.5193 |
Area: | 476.584 |
Solvation: | -29.4339 |
Coulombic: | -13.5478 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.48 |
LogP (Chemaxon): | -2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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