Molecule

ID:12701

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-7-5-10-8(2)15-12-4-3-9(14(16)17)6-11(12)13(10)18-7/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKey
HZMWUIGUTIJYJZ-UHFFFAOYSA-N
Canonic Smiles
CC1Cc2c(O1)c1cc(ccc1nc2C)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c1c(c(n2)C)CC(O1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.491133
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.230033
LogD (pH = 7.4)
-0.3392104
Log P
0.24535865
Molar Refractivity
66.0186
Polarizability
26.41879
Polar Surface Area
59.42
Rotatable Bonds
1
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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