Molecule

ID:39303

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀ClNO₄
Molecular Mass
313.7766
Exact Mass
313.10808581
Charge
0
InChI
InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey
APXVJJBVNYZEDD-GFCCVEGCSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1cccc(c1)Cl)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cccc(c1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
4.36062
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0905497
LogD (pH = 7.4)
0.34053746
Log P
3.2585807
Molar Refractivity
79.4184
Polarizability
31.243011
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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