Molecule

ID:30183

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-9-4-5-10(2)15(9)13-7-6-11(18-3)8-12(13)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKey
VYLODQQNEVVFJU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)O)n1c(C)ccc1C
Isomeric Smiles
n1(c2c(C(=O)O)cc(cc2)OC)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
3.370919
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.26627725
LogD (pH = 7.4)
-1.6660751
Log P
1.854
Molar Refractivity
79.8292
Polarizability
26.678366
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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