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Chemical ID: 5134433
Chemical ID:
5134433
Name [?]:
1-[(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILES [?]:
COc1ccccc1CN2CCCC(C2)C(=O)O
InChi [?]:
InChI=1/C14H19NO3/c1-18-13-7-3-2-5-11(13)9-15-8-4-6-12(10-15)14(16)17/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,6,5,12,7,13,4,11,9,15,8,14,3,16,10,17,18,2/E:(16,17)/rA:18cCOCCCCCCCNCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;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: | 7.00553 |
Area: | 434.837 |
Solvation: | -3.86538 |
Coulombic: | -38.6047 |
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): | -0.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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