Molecule

ID:40545

General Information
Structure
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)
InChIKey
ZJTYRNPLVNMVPQ-UHFFFAOYSA-N
Canonic Smiles
O=CC(Cc1ccccc1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC(C=O)Cc1ccccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.848957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.411096
LogD (pH = 7.4)
2.411096
Log P
2.411096
Molar Refractivity
69.0639
Polarizability
27.034893
Polar Surface Area
55.4
Rotatable Bonds
6
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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