Molecule

ID:76404

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c13-10(3-6-11-7-4-10)9-2-1-5-12-8-9/h1-2,5,8,11,13H,3-4,6-7H2
InChIKey
VVJAZRLYMFLGML-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)c1cccnc1
Isomeric Smiles
N1CCC(c2cnccc2)(CC1)O
Calculated Properties
JChem
Acid pKa
13.788225
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.636423
LogD (pH = 7.4)
-2.3754287
Log P
-0.44424948
Molar Refractivity
50.763
Polarizability
20.046305
Polar Surface Area
45.15
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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