Molecule

ID:34633

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-6-4-3-5-8-9(6)12-10(11-8)7(2)13/h3-5,7,13H,1-2H3,(H,11,12)
InChIKey
GTSGFORZWHBFHR-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2c([nH]1)cccc2C)O
Isomeric Smiles
c1ccc2c(c1C)nc([nH]2)C(C)O
Calculated Properties
JChem
Acid pKa
11.635081
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.523911
LogD (pH = 7.4)
1.6456652
Log P
1.6475064
Molar Refractivity
50.6465
Polarizability
20.724237
Polar Surface Area
48.91
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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