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Chemical ID: 5332715
Chemical ID:
5332715
Name [?]:
N-(4-butylphenyl)-9-oxo-bicyclo[3.3.1]nonane-7-carboxamide
SMILES [?]:
CCCCc1ccc(cc1)NC(=O)C2CC3CCCC(C2)C3=O
InChi [?]:
InChI=1/C20H27NO2/c1-2-3-5-14-8-10-18(11-9-14)21-20(23)17-12-15-6-4-7-16(13-17)19(15)22/h8-11,15-17H,2-7,12-13H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,18,4,17,19,6,10,7,9,15,21,5,16,20,14,8,22,12,11,23,13/E:(6,7)(8,9)(10,11)(12,13)(15,16)/rA:23cCCCCCCCCCCNCOCCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;s18;s19;s14s20;s16s20;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5054 |
Area: | 536.609 |
Solvation: | -2.90981 |
Coulombic: | -28.8265 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.97 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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