Molecule

ID:38577

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKey
HOBFSNNENNQQIU-SNVBAGLBSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](c1ccccc1)C(=O)O
Isomeric Smiles
c1cccc(c1)[C@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8946092
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6701596
LogD (pH = 7.4)
-0.9353169
Log P
2.2810512
Molar Refractivity
65.2343
Polarizability
25.661938
Polar Surface Area
75.63
Rotatable Bonds
5
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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