Molecule

ID:78974

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂ClN₅OS
Molecular Mass
331.86468
Exact Mass
331.12335903
Charge
0
InChI
InChI=1S/C13H22ClN5OS/c1-13(2,3)21-9-4-15-11-16-10(14)17-12(18-11)19-5-7-20-8-6-19/h4-9H2,1-3H3,(H,15,16,17,18)
InChIKey
ABVBEOKXWYZHNP-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(NCCSC(C)(C)C)nc(n1)N1CCOCC1
Isomeric Smiles
n1c(nc(nc1N1CCOCC1)Cl)NCCSC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.511654
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.017823
LogD (pH = 7.4)
3.0191538
Log P
3.0191708
Molar Refractivity
92.6882
Polarizability
33.42957
Polar Surface Area
63.17
Rotatable Bonds
6
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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