Molecule

ID:7950

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-2-13-8-5-3-4-7(6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)
InChIKey
ROKJUCOMVRXSAC-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)C(=O)NN
Isomeric Smiles
C(=O)(c1cc(OCC)ccc1)NN
Calculated Properties
JChem
Acid pKa
14.041176
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7256971
LogD (pH = 7.4)
0.72653633
Log P
0.7265471
Molar Refractivity
50.8323
Polarizability
18.951563
Polar Surface Area
64.35
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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