Molecule

ID:32460

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-11(14-3)9(12)7-4-8(13-2)6-10-5-7/h4-6H,1-3H3
InChIKey
WUSBOFJJDWHGCK-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)C(=O)N(OC)C
Isomeric Smiles
c1(cncc(c1)C(=O)N(C)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.045318916
LogD (pH = 7.4)
0.046976298
Log P
0.04699748
Molar Refractivity
50.5863
Polarizability
19.216597
Polar Surface Area
51.66
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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