Molecule

ID:122318

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-9(2)13-14-10-5-3-4-6-11(10)15(13)8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKey
BFFRQVUJZBVVHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(nc2c1cccc2)C(C)C
Isomeric Smiles
n1(c(nc2c1cccc2)C(C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.5890975
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2528648
LogD (pH = 7.4)
-0.022763133
Log P
1.3018743
Molar Refractivity
64.2913
Polarizability
26.121359
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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