Molecule

ID:102420

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₄
Molecular Mass
239.26768
Exact Mass
239.11575803
Charge
0
InChI
InChI=1S/C12H17NO4/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKey
QCCQWLWXLUTSAK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)CC(C(=O)O)(N)C
Isomeric Smiles
COc1c(OC)cc(CC(C)(N)C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
1.8961246
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.067547
LogD (pH = 7.4)
-1.0695088
Log P
-1.0675422
Molar Refractivity
62.756
Polarizability
24.790733
Polar Surface Area
81.78
Rotatable Bonds
5
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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