Molecule

ID:53444

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-13-8-4-2-3-7(5-8)6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)
InChIKey
XEALVGVRTCEVES-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1cccc(c1)OC
Isomeric Smiles
C(=O)(NN)Cc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
12.59291
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3481314
LogD (pH = 7.4)
0.3498796
Log P
0.34990454
Molar Refractivity
50.1351
Polarizability
19.164555
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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