Molecule

ID:25115

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-7-3-2-4-8-10(7)12-9(11-8)5-6-13/h2-4,13H,5-6H2,1H3,(H,11,12)
InChIKey
LPWDVWJTYGUIRO-UHFFFAOYSA-N
Canonic Smiles
OCCc1nc2c([nH]1)c(C)ccc2
Isomeric Smiles
n1c([nH]c2c1cccc2C)CCO
Calculated Properties
JChem
Acid pKa
12.688743
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.40158772
LogD (pH = 7.4)
1.2646009
Log P
1.3157548
Molar Refractivity
50.852
Polarizability
20.643871
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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