Molecule

ID:65507

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-13(2,3)12(16)15-10-7-9-5-4-6-17-11(9)14-8-10/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKey
TXYXJIZRHLQYLM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cnc2c(c1)CCCO2
Isomeric Smiles
c1(cnc2c(c1)CCCO2)NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.890943
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.713627
LogD (pH = 7.4)
2.7140567
Log P
2.7140636
Molar Refractivity
67.1538
Polarizability
25.237663
Polar Surface Area
51.22
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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