Molecule

ID:44883

General Information
Structure
Molecular Formula
C₁₄H₂₁ClN₂O₄
Molecular Mass
316.78054
Exact Mass
316.11898484
Charge
0
InChI
InChI=1S/C14H21ClN2O4/c1-14(2,3)21-13(18)17-8-9-6-7-16-11(15)10(9)12(19-4)20-5/h6-7,12H,8H2,1-5H3,(H,17,18)
InChIKey
ZSEDANFFTGJKKH-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(ccnc1Cl)CNC(=O)OC(C)(C)C)OC
Isomeric Smiles
c1cnc(c(c1CNC(=O)OC(C)(C)C)C(OC)OC)Cl
Calculated Properties
JChem
Acid pKa
13.378043
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3523355
LogD (pH = 7.4)
2.35234
Log P
2.3523405
Molar Refractivity
80.4618
Polarizability
31.298256
Polar Surface Area
69.68
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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