Molecule

ID:118725

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-12-9-5-3-2-4-8(9)11-10(12)6-7-13/h2-5,13H,6-7H2,1H3
InChIKey
KGMYIIACRRXXIA-UHFFFAOYSA-N
Canonic Smiles
OCCc1nc2c(n1C)cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)CCO
Calculated Properties
JChem
Acid pKa
15.729742
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.563439
LogD (pH = 7.4)
1.0149467
Log P
1.0260094
Molar Refractivity
50.7075
Polarizability
20.64134
Polar Surface Area
38.05
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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