Molecule

ID:39378

General Information
Structure
Molecular Formula
C₁₇H₂₂N₂O₄
Molecular Mass
318.36758
Exact Mass
318.15795719
Charge
0
InChI
InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKey
TUZZBYOOQVPWSG-LBPRGKRZSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.6311536
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8303057
LogD (pH = 7.4)
0.05320734
Log P
2.753298
Molar Refractivity
85.7001
Polarizability
34.5127
Polar Surface Area
91.42
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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