Molecule

ID:73585

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10/h4-8H,1-3H3,(H,13,15)
InChIKey
SVQVBAUJEKSBEC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)NC(=O)OC(C)(C)C
Isomeric Smiles
N(c1ccc(cc1)C=O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.77856
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5967093
LogD (pH = 7.4)
2.5967076
Log P
2.5967093
Molar Refractivity
62.9342
Polarizability
23.325241
Polar Surface Area
55.4
Rotatable Bonds
4
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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