Molecule

ID:21587

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-13-7-2-4-8(5-3-7)14-6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)
InChIKey
FHYDKLWLDUMAIU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(cc1)OC
Isomeric Smiles
C(=O)(NN)COc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.918044
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.03104992
LogD (pH = 7.4)
0.032438405
Log P
0.032468285
Molar Refractivity
51.3753
Polarizability
19.868881
Polar Surface Area
73.58
Rotatable Bonds
4
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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