Molecule

ID:113711

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-12-8(11)7-5-3-2-4-6(5)9-10-7/h2-4H2,1H3,(H,9,10)
InChIKey
LOUYGUZFGBPISB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c2c1CCC2
Isomeric Smiles
c1(n[nH]c2c1CCC2)C(=O)OC
Calculated Properties
JChem
Acid pKa
13.7332535
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2385339
LogD (pH = 7.4)
1.238413
Log P
1.2385364
Molar Refractivity
44.3114
Polarizability
16.260666
Polar Surface Area
54.98
Rotatable Bonds
2
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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