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Chemical ID: 7462353
Chemical ID:
7462353
Name [?]:
(8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl) 2-hydroxy-2-phenyl-acetate
SMILES [?]:
C[NH+]1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O
InChi [?]:
InChI=1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,4,5,9,7,14,3,6,8,13,11,2,20,12,10/E:(3,4)(5,6)(7,8)(9,10)(12,13)/rA:20cCN+CCCCCCCOCOCCCCCCCO/rB:s1;s2;s3;s4;s2s5;s6;s7;s3s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22NO3+ |
All Atoms: | 42 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -20.0948 |
Area: | 466.18 |
Solvation: | -31.7493 |
Coulombic: | -7.89791 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 276.351 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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