Molecule

ID:77477

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-9-6-13-7-12(14-9)16-11-4-2-10(8-15)3-5-11/h2-7,15H,8H2,1H3
InChIKey
RNFIYSOVNHRFJW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)Oc1cncc(n1)C
Isomeric Smiles
OCc1ccc(cc1)Oc1nc(cnc1)C
Calculated Properties
JChem
Acid pKa
14.983763
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.99666417
LogD (pH = 7.4)
0.996666
Log P
0.9966661
Molar Refractivity
59.7059
Polarizability
23.087847
Polar Surface Area
55.24
Rotatable Bonds
3
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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