Molecule

ID:119477

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c16-7-3-6-14-9-10-8-13(17)15-12-5-2-1-4-11(10)12/h1-2,4-5,8,14,16H,3,6-7,9H2,(H,15,17)
InChIKey
JTYAUFOGOOURMU-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1cc(O)nc2c1cccc2
Isomeric Smiles
n1c(cc(c2c1cccc2)CNCCCO)O
Calculated Properties
JChem
Acid pKa
11.300258
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7295359
LogD (pH = 7.4)
-0.3319033
Log P
1.3499992
Molar Refractivity
66.6794
Polarizability
27.072186
Polar Surface Area
65.38
Rotatable Bonds
5
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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