Molecule

ID:118966

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H13NO3.H2O/c1-8(14)7-12(16)9-5-3-4-6-10(9)13(2)11(12)15;/h3-6,16H,7H2,1-2H3;1H2
InChIKey
VHSYRWVLCYGZGS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC1(O)c2ccccc2N(C1=O)C.O
Isomeric Smiles
C1(C(=O)N(c2c1cccc2)C)(CC(=O)C)O.O
Calculated Properties
JChem
Acid pKa
11.698939
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.34153703
LogD (pH = 7.4)
0.3415155
Log P
0.3415373
Molar Refractivity
58.3388
Polarizability
22.547775
Polar Surface Area
57.61
Rotatable Bonds
2
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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