Molecule

ID:76405

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c13-10(3-7-12-8-4-10)9-1-5-11-6-2-9/h1-2,5-6,12-13H,3-4,7-8H2
InChIKey
BMUVABKFVGHPFS-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)c1ccncc1
Isomeric Smiles
N1CCC(c2ccncc2)(CC1)O
Calculated Properties
JChem
Acid pKa
13.865762
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.6881225
LogD (pH = 7.4)
-2.3961277
Log P
-0.44424948
Molar Refractivity
50.763
Polarizability
20.045935
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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