Molecule
ID:123731
General Information
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-6-3-7(2)11-8(4-6)10(13)9(5-14-11)12(15)16/h3-5H,1-2H3,(H2,13,14)(H,15,16)
InChIKey
GLGYJXDKOKYSSS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(N)c(cn2)C(=O)O
Isomeric Smiles
c12c(c(C(=O)O)cnc1c(cc(c2)C)C)N
Calculated Properties
JChem
Acid pKa
2.975152
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0675421
LogD (pH = 7.4)
1.0267352
Log P
1.0657822
Molar Refractivity
62.0183
Polarizability
23.929977
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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