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Chemical ID: 7459084
Chemical ID:
7459084
Name [?]:
(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl) 2-phenylacetate
SMILES [?]:
C[NH+]1CCC(CC1)OC(=O)Cc2ccccc2
InChi [?]:
InChI=1/C14H19NO2/c1-15-9-7-13(8-10-15)17-14(16)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,4,6,3,7,11,12,5,9,2,10,8/E:(3,4)(5,6)(7,8)(9,10)/rA:17nCN+CCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20NO2+ |
All Atoms: | 37 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.1759 |
Area: | 431.394 |
Solvation: | -32.9608 |
Coulombic: | 11.1217 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 234.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.17 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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