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Chemical ID: 3967060
Chemical ID:
3967060
Name [?]:
(8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate
SMILES [?]:
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
InChi [?]:
InChI=1/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,3,24,21,20,22,19,23,6,7,11,9,16,2,18,5,8,10,15,13,4,17,14,12/E:(1,2)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:21+1/rA:24cCCCN+CCCCCCCOCOCCOCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s4s7;s8;s9;s5s10;s10;s12;d13;s13;s15;s16;s15;s18;d19;s20;d21;d18s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30NO3+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -13.8617 |
Area: | 528.734 |
Solvation: | -27.0801 |
Coulombic: | -13.3675 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.44 |
LogP (Chemaxon): | -2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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