Molecule

ID:113906

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-10(2)7-3-6(8(11)12)4-9-5-7/h3-5H,1-2H3,(H,11,12)
InChIKey
BZUPYORMYVQEMK-UHFFFAOYSA-N
Canonic Smiles
CN(c1cncc(c1)C(=O)O)C
Isomeric Smiles
c1(C(=O)O)cc(N(C)C)cnc1
Calculated Properties
JChem
Acid pKa
2.379439
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6311728
LogD (pH = 7.4)
-2.0542865
Log P
-0.44262373
Molar Refractivity
45.5859
Polarizability
16.610966
Polar Surface Area
53.43
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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