Molecule

ID:62881

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-6-4-11-7(5-10-6)8(12)3-9(13)14-2/h4-5H,3H2,1-2H3
InChIKey
ZOQSMLUSDNWZOD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cnc(cn1)C
Isomeric Smiles
C(C(=O)c1ncc(nc1)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.864454
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.34912744
LogD (pH = 7.4)
-0.3505955
Log P
-0.34910852
Molar Refractivity
47.4797
Polarizability
18.568743
Polar Surface Area
69.15
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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