Molecule

ID:62345

General Information
Structure
Molecular Formula
C₁₆H₂₁N₅
Molecular Mass
283.37144
Exact Mass
283.1796957
Charge
0
InChI
InChI=1S/C16H21N5/c1-11-9-12(2)20-16(19-11)21-14-3-4-15(18-10-14)13-5-7-17-8-6-13/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,19,20,21)
InChIKey
KRPLLJTTWGSSJH-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)Nc1ccc(nc1)C1CCNCC1
Isomeric Smiles
c1(nc(cc(n1)C)C)Nc1cnc(cc1)C1CCNCC1
Calculated Properties
JChem
Acid pKa
12.425317
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7858893
LogD (pH = 7.4)
-1.0690923
Log P
1.4484632
Molar Refractivity
83.2037
Polarizability
31.82491
Polar Surface Area
62.73
Rotatable Bonds
3
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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