Molecule

ID:48241

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₂O₂
Molecular Mass
250.33668
Exact Mass
250.16812795
Charge
0
InChI
InChI=1S/C14H22N2O2/c1-4-6-9-16(3)13-8-7-11(10-12(13)15)14(17)18-5-2/h7-8,10H,4-6,9,15H2,1-3H3
InChIKey
ROXKERSTHUTWQB-UHFFFAOYSA-N
Canonic Smiles
CCCCN(c1ccc(cc1N)C(=O)OCC)C
Isomeric Smiles
c1(c(ccc(C(=O)OCC)c1)N(CCCC)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9339728
LogD (pH = 7.4)
2.936515
Log P
2.9365478
Molar Refractivity
75.8345
Polarizability
28.073908
Polar Surface Area
55.56
Rotatable Bonds
7
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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