Molecule

ID:59620

General Information
Structure
Molecular Formula
C₁₇H₂₂N₄
Molecular Mass
282.38338
Exact Mass
282.18444672
Charge
0
InChI
InChI=1S/C17H22N4/c1-2-4-14(5-3-1)12-21-10-7-17(8-11-21)16-15(6-9-20-17)18-13-19-16/h1-5,13,20H,6-12H2,(H,18,19)
InChIKey
UCTBQJYYYGUAGE-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CN1CCC2(CC1)NCCc1c2[nH]cn1
Isomeric Smiles
c12C3(NCCc1nc[nH]2)CCN(CC3)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.58813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.182235
LogD (pH = 7.4)
-0.49869525
Log P
1.0778856
Molar Refractivity
84.8234
Polarizability
33.000217
Polar Surface Area
43.95
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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