Molecule

ID:13409

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₂
Molecular Mass
272.3422
Exact Mass
272.15247789
Charge
0
InChI
InChI=1S/C16H20N2O2/c19-14(20)11-17-15-13-7-3-2-6-12(13)10-16(18-15)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,17,18)(H,19,20)
InChIKey
LFBZPGUVVGETIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC1=NC2(CCCCC2)Cc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)CC1(N=C2NCC(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
3.0300415
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9901511
LogD (pH = 7.4)
0.97546744
Log P
0.9905387
Molar Refractivity
77.2849
Polarizability
29.569065
Polar Surface Area
61.69
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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