Molecule

ID:39292

General Information
Structure
Molecular Formula
C₁₅H₂₀ClNO₄
Molecular Mass
313.7766
Exact Mass
313.10808581
Charge
0
InChI
InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey
UBRPCCFLMVZEKN-LLVKDONJSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccccc1Cl)NC(=O)OC(C)(C)C
Isomeric Smiles
c1cccc(c1Cl)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.360398
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.090343
LogD (pH = 7.4)
0.34036952
Log P
3.2585807
Molar Refractivity
79.4184
Polarizability
31.245415
Polar Surface Area
75.63
Rotatable Bonds
7
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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