Molecule

ID:39847

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-7(2,6(10)11)9-5-3-4-8-9/h3-5H,1-2H3,(H,10,11)
InChIKey
SZGVDJHDIPSUSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1cccn1)(C)C
Isomeric Smiles
C(n1nccc1)(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.7139964
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9249227
LogD (pH = 7.4)
-2.4275188
Log P
0.7596902
Molar Refractivity
50.2532
Polarizability
15.063965
Polar Surface Area
55.12
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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