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Chemical ID: 4739506
Chemical ID:
4739506
Name [?]:
2-(1-piperidyl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)N2CCCCC2
InChi [?]:
InChI=1/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:13,1,2,12,14,6,3,11,15,5,4,7,10,8,9/E:(4,5)(8,9)(14,15)/rA:15nCCCCCCCOONCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;s12;s13;s10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.97504 |
Area: | 367.074 |
Solvation: | -2.2018 |
Coulombic: | -34.3351 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 205.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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