Molecule

ID:86052

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₄O₂S
Molecular Mass
288.75382
Exact Mass
288.04477436
Charge
0
InChI
InChI=1S/C10H13ClN4O2S/c1-17-10(16)6-8(12)14-9(7(11)13-6)15-2-4-18-5-3-15/h2-5H2,1H3,(H2,12,14)
InChIKey
BZUGRIFWCHIKJD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(Cl)c(nc1N)N1CCSCC1
Isomeric Smiles
n1c(c(nc(c1N)C(=O)OC)Cl)N1CCSCC1
Calculated Properties
JChem
Acid pKa
16.77139
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.030627
LogD (pH = 7.4)
2.0306416
Log P
2.0306418
Molar Refractivity
74.3797
Polarizability
27.02081
Polar Surface Area
81.34
Rotatable Bonds
3
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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