Molecule

ID:119779

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6,11H2,(H,12,13)
InChIKey
SZDFIVJGWVHZAV-UHFFFAOYSA-N
Canonic Smiles
NCCC1C(=O)Nc2c1cccc2
Isomeric Smiles
C1(=O)Nc2c(C1CCN)cccc2
Calculated Properties
JChem
Acid pKa
12.163884
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4953516
LogD (pH = 7.4)
-1.8130456
Log P
0.51604474
Molar Refractivity
52.3466
Polarizability
19.683167
Polar Surface Area
55.12
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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