Molecule
ID:13902
General Information
Molecular Formula
C₁₆H₂₀N₂O₂
Molecular Mass
272.3422
Exact Mass
272.15247789
Charge
0
InChI
InChI=1S/C16H20N2O2/c19-15(20)10-11-18-14-9-5-4-8-13(14)17-16(18)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,20)
InChIKey
RLVPNSMMTGHJBC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(nc2c1cccc2)C1CCCCC1
Isomeric Smiles
c1(n(c2c(n1)cccc2)CCC(=O)O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
4.6105776
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1584306
LogD (pH = 7.4)
0.8512456
Log P
2.2087169
Molar Refractivity
76.2921
Polarizability
30.919874
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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