Molecule

ID:8406

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-13-6-3-4-8(14-2)7(5-6)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey
CSGBXTAUNHUMQE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)NN)OC
Isomeric Smiles
c1(cc(c(cc1)OC)C(=O)NN)OC
Calculated Properties
JChem
Acid pKa
13.179038
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.21133672
LogD (pH = 7.4)
0.21205804
Log P
0.21206789
Molar Refractivity
52.5469
Polarizability
19.659931
Polar Surface Area
73.58
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
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References
Bioactivity
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