Molecule

ID:63497

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-7-8(4-5-10(14)15)9-3-2-6-12-11(9)13-7/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKey
ZHXHNDUVHOZKCW-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCC(=O)O)c2c([nH]1)nccc2
Isomeric Smiles
OC(=O)CCc1c2cccnc2[nH]c1C
Calculated Properties
JChem
Acid pKa
4.7499332
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5464697
LogD (pH = 7.4)
-1.2116818
Log P
1.0565766
Molar Refractivity
55.9985
Polarizability
21.770275
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
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Molecule Details
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References
Bioactivity
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