Molecule

ID:73123

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
QELUYTUMUWHWMC-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=NN1c1ccccc1)C
Isomeric Smiles
C1(=NN(C(=O)C1)c1ccccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.53
LogD (pH = 5.5)
1.53
Log P
1.53
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.82
Polar Surface Area
32.67
Polarizability
18.61
Molar Refractivity
49.49
LOG S
-1.43
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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