Molecule

ID:40909

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-2-3-10-12-8-6-7(11)4-5-9(8)13-10/h4-6H,2-3,11H2,1H3
InChIKey
WYENCKOREHAFMD-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc2c(o1)ccc(c2)N
Isomeric Smiles
n1c2c(oc1CCC)ccc(c2)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7578506
LogD (pH = 7.4)
1.7590928
Log P
1.7591087
Molar Refractivity
51.0921
Polarizability
20.411745
Polar Surface Area
52.05
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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