Molecule

ID:17203

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-8-6-10(7-15)9(2)14(8)12-11(16)4-3-5-13-12/h3-7,16H,1-2H3
InChIKey
MLDWCVHLNQVNGV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1ncccc1O)C
Isomeric Smiles
n1(c2c(cccn2)O)c(c(cc1C)C=O)C
Calculated Properties
JChem
Acid pKa
9.557962
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3470839
LogD (pH = 7.4)
1.3654418
Log P
1.3686
Molar Refractivity
72.8313
Polarizability
22.77923
Polar Surface Area
55.12
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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