Molecule

ID:39340

General Information
Structure
Molecular Formula
C₁₆H₂₀N₂O₄
Molecular Mass
304.341
Exact Mass
304.14230713
Charge
0
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-5-4-6-12(7-11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKey
CYGNMSRSGBBZOE-ZDUSSCGKSA-N
Canonic Smiles
N#Cc1cccc(c1)C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
Isomeric Smiles
c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
3.9997017
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.000864
LogD (pH = 7.4)
-0.64860904
Log P
2.510632
Molar Refractivity
80.3352
Polarizability
31.180872
Polar Surface Area
99.42
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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