Molecule

ID:30701

General Information
Structure
Molecular Formula
C₁₃H₂₀ClNO₄
Molecular Mass
289.7552
Exact Mass
289.10808581
Charge
0
InChI
InChI=1S/C13H19NO4.ClH/c1-2-3-11-10(8-12(18-11)13(15)16)9-14-4-6-17-7-5-14;/h8H,2-7,9H2,1H3,(H,15,16);1H
InChIKey
HVEPORYTMFMNAO-UHFFFAOYSA-N
Canonic Smiles
CCCc1oc(cc1CN1CCOCC1)C(=O)O.Cl
Isomeric Smiles
c1(cc(oc1CCC)C(=O)O)CN1CCOCC1.Cl
Calculated Properties
JChem
Acid pKa
2.7292697
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0766562
LogD (pH = 7.4)
-1.7370248
Log P
-1.0461408
Molar Refractivity
67.597
Polarizability
25.717678
Polar Surface Area
62.91
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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