Molecule

ID:51645

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-6-4-7-2-3-8(12)11-9(7)10-5-6/h4-5H,2-3H2,1H3,(H,10,11,12)
InChIKey
HZIUAYXGHLVQOS-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(N1)ncc(c2)C
Isomeric Smiles
c1(cnc2c(c1)CCC(=O)N2)C
Calculated Properties
JChem
Acid pKa
12.114707
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3794535
LogD (pH = 7.4)
1.4064603
Log P
1.4068253
Molar Refractivity
47.3837
Polarizability
17.189499
Polar Surface Area
41.99
Rotatable Bonds
0
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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