Molecule

ID:45296

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c1-12-10(13)7-6-8-4-2-3-5-9(8)11/h2-5H,6-7,11H2,1H3,(H,12,13)
InChIKey
SXGFVJFXFLKIKN-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CCc1ccccc1N
Isomeric Smiles
C(=O)(NC)CCc1c(N)cccc1
Calculated Properties
JChem
Acid pKa
16.332026
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6351157
LogD (pH = 7.4)
0.64326537
Log P
0.6433703
Molar Refractivity
53.3859
Polarizability
20.040283
Polar Surface Area
55.12
Rotatable Bonds
3
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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