Molecule

ID:45356

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-6(12)11-8-4-3-7(10)5-9(8)13-2/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey
ZMVYKWOITGSLDV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)C
Isomeric Smiles
N(c1c(cc(N)cc1)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
13.527675
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.21789843
LogD (pH = 7.4)
0.22427672
Log P
0.22435896
Molar Refractivity
52.0846
Polarizability
18.875662
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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