Molecule

ID:124218

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-7-3-9-10(4-8(7)2)13(6-12-9)5-11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKey
FSWUHNJXLGYKCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c1cc(C)c(c2)C
Isomeric Smiles
n1(c2c(nc1)cc(c(c2)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.147978
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80978537
LogD (pH = 7.4)
-0.27069256
Log P
0.87160015
Molar Refractivity
56.0322
Polarizability
22.356953
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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