Molecule

ID:123606

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-11-9(12)6-3-4-8(13-2)7(10)5-6/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey
CVHPIJMGKHFYAZ-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(c(c1)N)OC
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)N)NC
Calculated Properties
JChem
Acid pKa
15.129879
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.058702856
LogD (pH = 7.4)
0.060936395
Log P
0.060964957
Molar Refractivity
51.1967
Polarizability
18.67469
Polar Surface Area
64.35
Rotatable Bonds
2
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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