Molecule

ID:45322

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c13-7-9-6-10(12-11-9)8-4-2-1-3-5-8/h1-6,13H,7H2,(H,11,12)
InChIKey
QWRIGBFLNPXQDK-UHFFFAOYSA-N
Canonic Smiles
OCc1cc([nH]n1)c1ccccc1
Isomeric Smiles
c1([nH]nc(c1)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.196198
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4630392
LogD (pH = 7.4)
1.4631552
Log P
1.4631568
Molar Refractivity
51.203
Polarizability
20.566198
Polar Surface Area
48.91
Rotatable Bonds
2
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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