Molecule

ID:76020

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c13-8-9-4-3-5-10(11-9)12-6-1-2-7-12/h3-5,13H,1-2,6-8H2
InChIKey
INCLVFBQYYTJLC-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(n1)N1CCCC1
Isomeric Smiles
N1(c2nc(ccc2)CO)CCCC1
Calculated Properties
JChem
Acid pKa
14.305331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5369489
LogD (pH = 7.4)
1.1592345
Log P
1.1779944
Molar Refractivity
52.4779
Polarizability
19.660337
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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