Molecule

ID:14858

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKey
YYJSUIBVPUFHLD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.469316
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.37963217
LogD (pH = 7.4)
-0.95590925
Log P
0.4539666
Molar Refractivity
55.3437
Polarizability
22.436302
Polar Surface Area
65.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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