Molecule

ID:50345

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-3-10-12-8-5-4-7(11(14)15)6-9(8)13(10)2/h4-6H,3H2,1-2H3,(H,14,15)
InChIKey
WJZGJEZBXGXYLL-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(n1C)cc(cc2)C(=O)O
Isomeric Smiles
n1(c(nc2c1cc(C(=O)O)cc2)CC)C
Calculated Properties
JChem
Acid pKa
3.2290192
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30817544
LogD (pH = 7.4)
-0.74307334
Log P
0.35783178
Molar Refractivity
56.189
Polarizability
22.334362
Polar Surface Area
55.12
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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