Molecule

ID:114617

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-2-6-11-10(5-1)12-8-9-4-3-7-13-9/h1-7H,8H2,(H,11,12)
InChIKey
YKUSVJBNBLEXPD-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)NCc1ccco1
Isomeric Smiles
c1(occc1)CNc1ncccc1
Calculated Properties
JChem
Acid pKa
18.759123
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6403098
LogD (pH = 7.4)
1.549393
Log P
1.6075288
Molar Refractivity
51.4119
Polarizability
18.86415
Polar Surface Area
38.06
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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