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Chemical ID: 5134428
Chemical ID:
5134428
Name [?]:
1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILES [?]:
COc1ccc(cc1)CN2CCCC(C2)C(=O)O
InChi [?]:
InChI=1/C14H19NO3/c1-18-13-6-4-11(5-7-13)9-15-8-2-3-12(10-15)14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,13,5,7,4,8,11,9,15,6,14,3,16,10,17,18,2/E:(4,5)(6,7)(16,17)/rA:18cCOCCCCCCCNCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.32122 |
Area: | 439.372 |
Solvation: | -3.66308 |
Coulombic: | -38.8364 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.6 |
LogP (Chemaxon): | -0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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