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Chemical ID: 5131040
Chemical ID:
5131040
Name [?]:
1-[(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILES [?]:
COc1ccccc1CN2CCC(CC2)C(=O)O
InChi [?]:
InChI=1/C14H19NO3/c1-18-13-5-3-2-4-12(13)10-15-8-6-11(7-9-15)14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,12,14,11,15,9,13,8,3,16,10,17,18,2/E:(6,7)(8,9)(16,17)/rA:18nCOCCCCCCCNCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.98475 |
Area: | 436.145 |
Solvation: | -3.91888 |
Coulombic: | -38.3546 |
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): | -1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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