Molecule

ID:39342

General Information
Structure
Molecular Formula
C₁₆H₂₃NO₄
Molecular Mass
293.35812
Exact Mass
293.16270822
Charge
0
InChI
InChI=1S/C16H23NO4/c1-11-6-5-7-12(8-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
JTZSMOJWZPUZGN-ZDUSSCGKSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1cccc(c1)C)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
4.642828
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2552068
LogD (pH = 7.4)
0.47781438
Log P
3.1679573
Molar Refractivity
79.6548
Polarizability
31.09387
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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