Molecule

ID:41377

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-16-8-10-7-11(15)14-12(13-10)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,14,15)
InChIKey
QNBCSPSCVHYQAR-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(O)nc(n1)c1ccccc1
Isomeric Smiles
n1c(nc(cc1O)COC)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.752021
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7161434
LogD (pH = 7.4)
2.7161262
Log P
2.7161448
Molar Refractivity
71.4727
Polarizability
23.789396
Polar Surface Area
55.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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