Molecule

ID:39509

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(4)12(13(18)19)9-10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,19)
InChIKey
GVKQCRRZMAVASQ-UHFFFAOYSA-N
Canonic Smiles
CN(C(C(=O)O)Cc1ccc(cc1)Cl)C(=O)OC(C)(C)C
Isomeric Smiles
N(C)(C(Cc1ccc(cc1)Cl)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.898019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7898285
LogD (pH = 7.4)
0.18281966
Log P
3.3974333
Molar Refractivity
79.6908
Polarizability
31.24254
Polar Surface Area
66.84
Rotatable Bonds
6
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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