Molecule

ID:37538

General Information
Structure
Molecular Formula
C₁₅H₂₁N₃O
Molecular Mass
259.34674
Exact Mass
259.16846231
Charge
0
InChI
InChI=1S/C15H21N3O/c1-11-5-4-6-14(9-11)18-13(3)15(12(2)17-18)10-16-7-8-19/h4-6,9,16,19H,7-8,10H2,1-3H3
InChIKey
RTVJNASUWGINQJ-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1c(C)nn(c1C)c1cccc(c1)C
Isomeric Smiles
n1(nc(c(c1C)CNCCO)C)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
15.601624
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1209235
LogD (pH = 7.4)
0.50308967
Log P
1.771664
Molar Refractivity
78.7424
Polarizability
30.375729
Polar Surface Area
50.08
Rotatable Bonds
5
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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