Molecule

ID:123611

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-17-12-7-6-9(8-11(12)14)13(16)15-10-4-2-3-5-10/h6-8,10H,2-5,14H2,1H3,(H,15,16)
InChIKey
PCLYCIWMEBRKIT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)C(=O)NC1CCCC1
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)N)NC1CCCC1
Calculated Properties
JChem
Acid pKa
15.305148
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4130601
LogD (pH = 7.4)
1.4156339
Log P
1.4156668
Molar Refractivity
67.6099
Polarizability
25.300396
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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