Molecule

ID:31671

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)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-5,8H,6-7,14H2,1-3H3
InChIKey
NWVDKZOUGBMLIH-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c1cc(N)cc2)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)c2cc(N)ccc2CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9508016
LogD (pH = 7.4)
1.9591284
Log P
1.9592355
Molar Refractivity
67.4761
Polarizability
25.514597
Polar Surface Area
55.56
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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