Molecule

ID:62904

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₅S
Molecular Mass
303.42574
Exact Mass
303.1517667
Charge
0
InChI
InChI=1S/C15H21N5S/c1-10-8-17-15(21-10)20-14-7-13(18-11(2)19-14)6-12-4-3-5-16-9-12/h7-8,12,16H,3-6,9H2,1-2H3,(H,17,18,19,20)
InChIKey
JROBRJZCXUHGJV-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(CC2CCCNC2)cc(n1)Nc1ncc(s1)C
Isomeric Smiles
c1(Nc2nc(nc(c2)CC2CNCCC2)C)ncc(s1)C
Calculated Properties
JChem
Acid pKa
10.469417
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.45610175
LogD (pH = 7.4)
0.28482965
Log P
2.3443766
Molar Refractivity
85.4056
Polarizability
32.339096
Polar Surface Area
62.73
Rotatable Bonds
4
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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