Molecule

ID:30702

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₃
Molecular Mass
273.7558
Exact Mass
273.11317119
Charge
0
InChI
InChI=1S/C13H19NO3.ClH/c1-2-5-11-10(8-12(17-11)13(15)16)9-14-6-3-4-7-14;/h8H,2-7,9H2,1H3,(H,15,16);1H
InChIKey
OHJWLPUSJAAASW-UHFFFAOYSA-N
Canonic Smiles
CCCc1oc(cc1CN1CCCC1)C(=O)O.Cl
Isomeric Smiles
c1(cc(oc1CCC)C(=O)O)CN1CCCC1.Cl
Calculated Properties
JChem
Acid pKa
2.7235234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5260621
LogD (pH = 7.4)
-0.5449567
Log P
-0.52620375
Molar Refractivity
66.0635
Polarizability
24.992933
Polar Surface Area
53.68
Rotatable Bonds
5
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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