Molecule

ID:12491

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15)
InChIKey
RJUBRYYKCHYVEP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C(=O)O)c(n2C)C
Isomeric Smiles
c1cc2c(cc1OC)c(c(n2C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3679097
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.123070836
LogD (pH = 7.4)
-1.4156487
Log P
1.9951569
Molar Refractivity
60.9103
Polarizability
23.901321
Polar Surface Area
51.46
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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