Molecule

ID:56259

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-4,9,12H,5-6H2,(H2,11,13)
InChIKey
OFBPSKIFXNJCAG-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCc2c(N1)cccc2
Isomeric Smiles
N1C(C(=O)N)CCc2c1cccc2
Calculated Properties
JChem
Acid pKa
15.4901
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.813397
LogD (pH = 7.4)
0.8134771
Log P
0.8134781
Molar Refractivity
51.8145
Polarizability
19.309952
Polar Surface Area
55.12
Rotatable Bonds
1
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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