Molecule

ID:13869

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c14-11(15)7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKey
ZDHBKJAJFVSOSF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.452323
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.44482043
LogD (pH = 7.4)
-1.100603
Log P
0.5978814
Molar Refractivity
54.9035
Polarizability
22.515972
Polar Surface Area
65.98
Rotatable Bonds
4
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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