Molecule

ID:38545

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKey
JLBCSWWZSSVXRQ-JTQLQIEISA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccnc1
Isomeric Smiles
c1ncc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6222782
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.26379013
LogD (pH = 7.4)
-1.8177664
Log P
0.3476448
Molar Refractivity
67.8324
Polarizability
26.634886
Polar Surface Area
88.52
Rotatable Bonds
6
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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