Molecule

ID:118385

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-12-9-4-3-8(11)6-7(9)2-5-10(12)13/h3-4,6H,2,5,11H2,1H3
InChIKey
ULWJTPAOSJSHFG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCC(=O)N2C
Isomeric Smiles
N1(c2c(cc(cc2)N)CCC1=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5415119
LogD (pH = 7.4)
0.5516284
Log P
0.55175894
Molar Refractivity
52.0022
Polarizability
19.296015
Polar Surface Area
46.33
Rotatable Bonds
0
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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