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Chemical ID: 4586483
Chemical ID:
4586483
Name [?]:
5,8,8-trimethyl-3-(p-tolyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C3CCC(C2=O)(C3(C)C)C
InChi [?]:
InChI=1/C17H21NO2/c1-11-5-7-12(8-6-11)18-14(19)13-9-10-17(4,15(18)20)16(13,2)3/h5-8,13H,9-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,19,20,3,7,4,6,12,13,2,5,11,9,15,17,14,8,10,16/E:(2,3)(5,6)(7,8)/rA:20cCCCCCCCNCOCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s8s14;d15;s11s14;s17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.37176 |
Area: | 436.557 |
Solvation: | -2.54217 |
Coulombic: | -25.7194 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 271.354 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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