Molecule

ID:43328

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-6-5-7-11(17-4)9(10)8-15/h5-8H,1-4H3,(H,14,16)
InChIKey
YXASJBNPUMOCRO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(cccc1OC)NC(=O)C(C)(C)C
Isomeric Smiles
c1(c(NC(=O)C(C)(C)C)cccc1OC)C=O
Calculated Properties
JChem
Acid pKa
12.448149
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2153237
LogD (pH = 7.4)
3.21532
Log P
3.2153237
Molar Refractivity
67.6706
Polarizability
25.152084
Polar Surface Area
55.4
Rotatable Bonds
4
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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