Molecule

ID:77123

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,8H2
InChIKey
RQBADLNZUDDIRG-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)N1CCCC1
Isomeric Smiles
n1cc(ccc1N1CCCC1)CO
Calculated Properties
JChem
Acid pKa
14.842656
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5130631
LogD (pH = 7.4)
1.0797687
Log P
1.0965225
Molar Refractivity
53.0001
Polarizability
19.65926
Polar Surface Area
36.36
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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