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Chemical ID: 5114799
Chemical ID:
5114799
Name [?]:
1-[1-(4-ethylphenyl)ethyl]piperidine-3-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)C(C)N2CCCC(C2)C(=O)O
InChi [?]:
InChI=1/C16H23NO2/c1-3-13-6-8-14(9-7-13)12(2)17-10-4-5-15(11-17)16(18)19/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,10,2,13,14,4,8,5,7,12,16,9,3,6,15,17,11,18,19/E:(6,7)(8,9)(18,19)/rA:19cCCCCCCCCCCNCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s9;s11;s12;s13;s14;s11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.55881 |
Area: | 464.454 |
Solvation: | -2.05253 |
Coulombic: | -33.1443 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 261.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.12 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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