Molecule

ID:11536

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂
Molecular Mass
244.28904
Exact Mass
244.12117776
Charge
0
InChI
InChI=1S/C14H16N2O2/c1-10-13(8-9-14(17)18)11(2)16(15-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKey
MWQSXCADNTVCPO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nn(c1C)c1ccccc1
Isomeric Smiles
n1(nc(c(c1C)CCC(=O)O)C)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
2.17
H Donor
1
Polar Surface Area
55.12
Rotatable Bonds
4
JChem
Log P
2.28
LogD (pH = 7.4)
-0.44
LogD (pH = 5.5)
1.31
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Polar Surface Area
55.12
Molar Refractivity
70
Polarizability
26.95
Acid pKa
4.40
Lipinski's Rule of Five
true
LOG S
-1.80
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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