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Chemical ID: 4122109
Chemical ID:
4122109
Name [?]:
1-(2-chlorobenzoyl)piperidine-4-carboxylic acid
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCC(CC2)C(=O)O)Cl
InChi [?]:
InChI=1/C13H14ClNO3/c14-11-4-2-1-3-10(11)12(16)15-7-5-9(6-8-15)13(17)18/h1-4,9H,5-8H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,13,10,14,12,5,4,7,15,18,9,8,16,17/E:(5,6)(7,8)(17,18)/rA:18nCCCCCCCONCCCCCCOOCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14ClNO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.84143 |
Area: | 433.998 |
Solvation: | -3.00851 |
Coulombic: | -43.927 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.708 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.11 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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