Molecule

ID:30644

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₄
Molecular Mass
275.72862
Exact Mass
275.09243574
Charge
0
InChI
InChI=1S/C12H17NO4.ClH/c1-2-10-9(7-11(17-10)12(14)15)8-13-3-5-16-6-4-13;/h7H,2-6,8H2,1H3,(H,14,15);1H
InChIKey
TYYWEHRWEOQTTG-UHFFFAOYSA-N
Canonic Smiles
CCc1oc(cc1CN1CCOCC1)C(=O)O.Cl
Isomeric Smiles
c1(cc(oc1CC)C(=O)O)CN1CCOCC1.Cl
Calculated Properties
JChem
Acid pKa
2.719508
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5288024
LogD (pH = 7.4)
-2.1666186
Log P
-1.5020722
Molar Refractivity
62.996
Polarizability
23.888456
Polar Surface Area
62.91
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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