Molecule

ID:14831

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-16-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,14H,2-4H2,1H3
InChIKey
JEPVUVSCDRJVCQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CCCC(=O)c1[nH]2
Isomeric Smiles
c12c3c([nH]c1ccc(c2)OC)C(=O)CCC3
Calculated Properties
JChem
Acid pKa
12.684482
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1422164
LogD (pH = 7.4)
2.1422145
Log P
2.1422164
Molar Refractivity
61.7539
Polarizability
24.753645
Polar Surface Area
42.09
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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