Molecule

ID:131462

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O
Molecular Mass
212.24718
Exact Mass
212.09496301
Charge
0
InChI
InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3
InChIKey
XYYVPBBISSKKQB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1ccnc(c1[nH]2)C
Isomeric Smiles
Cc1c2c(ccn1)c1cc(ccc1[nH]2)OC
Calculated Properties
JChem
Acid pKa
13.848737
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0731393
LogD (pH = 7.4)
1.815204
Log P
1.8469121
Molar Refractivity
62.37
Polarizability
26.53297
Polar Surface Area
37.91
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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