Molecule

ID:30645

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₃
Molecular Mass
259.72922
Exact Mass
259.09752112
Charge
0
InChI
InChI=1S/C12H17NO3.ClH/c1-2-10-9(7-11(16-10)12(14)15)8-13-5-3-4-6-13;/h7H,2-6,8H2,1H3,(H,14,15);1H
InChIKey
LRGNRKKGFWKXJP-UHFFFAOYSA-N
Canonic Smiles
CCc1oc(cc1CN1CCCC1)C(=O)O.Cl
Isomeric Smiles
c1(cc(oc1CC)C(=O)O)CN1CCCC1.Cl
Calculated Properties
JChem
Acid pKa
2.71271
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9706803
LogD (pH = 7.4)
-0.9870006
Log P
-0.9707566
Molar Refractivity
61.4625
Polarizability
23.158733
Polar Surface Area
53.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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