Molecule

ID:56069

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
InChIKey
CMCWWLVWPDLCRM-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(N1)c1ccccc1
Isomeric Smiles
C1CC(=O)NN1c1ccccc1
Calculated Properties
JChem
Acid pKa
12.233042
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0571702
LogD (pH = 7.4)
1.0571669
Log P
1.0571727
Molar Refractivity
56.0921
Polarizability
17.466694
Polar Surface Area
32.34
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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