Molecule

ID:113337

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-13-8-5-3-2-4-7(8)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
InChIKey
OEXWNUSXRCKEQM-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/Cc1ccccc1OC)\N
Isomeric Smiles
C(=N\O)(/Cc1c(OC)cccc1)\N
Calculated Properties
JChem
Acid pKa
11.210601
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.53372335
LogD (pH = 7.4)
0.710099
Log P
0.7130267
Molar Refractivity
49.5948
Polarizability
19.0864
Polar Surface Area
67.84
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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