Molecule

ID:61362

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKey
CQFSGSFSOWEIGO-UHFFFAOYSA-N
Canonic Smiles
OCCCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CCCO
Calculated Properties
JChem
Acid pKa
12.535317
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.4129842
LogD (pH = 7.4)
1.0676105
Log P
1.0909946
Molar Refractivity
50.5658
Polarizability
20.724876
Polar Surface Area
48.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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