Molecule

ID:80079

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
InChIKey
GGLIEWRLXDLBBF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=O)N
Isomeric Smiles
N(c1ccc(cc1)OCC)C(=O)N
Calculated Properties
JChem
Acid pKa
14.433487
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0765474
LogD (pH = 7.4)
1.0765473
Log P
1.0765474
Molar Refractivity
50.8095
Polarizability
18.86877
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
No Data Available
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Molecule Details
References
Bioactivity
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