Molecule

ID:44006

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₂O₄
Molecular Mass
312.74878
Exact Mass
312.08768471
Charge
0
InChI
InChI=1S/C14H17ClN2O4/c1-2-21-14(20)9-3-5-17(6-4-9)12-11(15)7-10(8-16-12)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)
InChIKey
JEMRGZNDPCCZNF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(=O)O
Isomeric Smiles
c1(ncc(C(=O)O)cc1Cl)N1CCC(C(=O)OCC)CC1
Calculated Properties
JChem
Acid pKa
1.8873438
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.58514124
LogD (pH = 7.4)
-0.94430673
Log P
1.4018973
Molar Refractivity
78.6038
Polarizability
29.68816
Polar Surface Area
79.73
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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