Molecule

ID:87015

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-9(14-15)10-3-4-12-8-13(16-2)6-5-11(12)7-10/h3-8,15H,1-2H3
InChIKey
FKUMAWUBPURONA-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc2c(c1)ccc(c2)OC)\C
Isomeric Smiles
N(=C(\c1cc2c(cc1)cc(cc2)OC)/C)/O
Calculated Properties
JChem
Acid pKa
8.658148
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3712225
LogD (pH = 7.4)
2.3489406
Log P
2.3721786
Molar Refractivity
63.1959
Polarizability
25.468472
Polar Surface Area
41.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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