Molecule

ID:45395

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-13-6-9(12)11-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3,(H,11,12)
InChIKey
QICBWWXNGYJZAX-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)COC
Calculated Properties
JChem
Acid pKa
12.945619
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.19608869
LogD (pH = 7.4)
0.20775667
Log P
0.20790869
Molar Refractivity
52.0748
Polarizability
18.89107
Polar Surface Area
64.35
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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