Molecule

ID:25004

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-6-3-4-8-9(5-10(14)15)12(16)13-11(8)7(6)2/h3-4,9H,5H2,1-2H3,(H,13,16)(H,14,15)
InChIKey
MYHSYPBQJXLHGH-UHFFFAOYSA-N
Canonic Smiles
Cc1c2NC(=O)C(c2ccc1C)CC(=O)O
Isomeric Smiles
N1c2c(C(C1=O)CC(=O)O)ccc(c2C)C
Calculated Properties
JChem
Acid pKa
4.298652
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.54040134
LogD (pH = 7.4)
-1.1977686
Log P
1.7662061
Molar Refractivity
60.5082
Polarizability
22.228142
Polar Surface Area
66.4
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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