Molecule

ID:78976

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂ClN₅S
Molecular Mass
315.86528
Exact Mass
315.12844441
Charge
0
InChI
InChI=1S/C13H22ClN5S/c1-13(2,3)20-7-6-15-11-17-10(14)18-12(19-11)16-8-9-4-5-9/h9H,4-8H2,1-3H3,(H2,15,16,17,18,19)
InChIKey
MQDYHMYFHBFCTE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(NCCSC(C)(C)C)nc(n1)NCC1CC1
Isomeric Smiles
n1c(nc(nc1NCC1CC1)Cl)NCCSC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.344668
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.38075
LogD (pH = 7.4)
3.3829546
Log P
3.3829827
Molar Refractivity
91.3209
Polarizability
32.705425
Polar Surface Area
62.73
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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