Molecule

ID:37119

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅
Molecular Mass
243.30758
Exact Mass
243.14839557
Charge
0
InChI
InChI=1S/C13H17N5/c1-2-3-9-15-13-17-11(16-12(14)18-13)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H3,14,15,16,17,18)
InChIKey
FBTHIHKTIQLWNL-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1nc(N)nc(n1)c1ccccc1
Isomeric Smiles
c1(nc(nc(n1)NCCCC)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.174446
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.9264348
LogD (pH = 7.4)
3.4327598
Log P
3.4453583
Molar Refractivity
86.5925
Polarizability
27.56739
Polar Surface Area
76.72
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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