Molecule

ID:121225

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅O₂S
Molecular Mass
313.76328
Exact Mass
313.04002333
Charge
0
InChI
InChI=1S/C11H12ClN5O2S/c12-11-14-9(16-1-3-20-4-2-16)8-10(15-11)17(6-13-8)5-7(18)19/h6H,1-5H2,(H,18,19)
InChIKey
UNEUQJFRIBAPLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCSCC1
Isomeric Smiles
c12c(n(cn2)CC(=O)O)nc(nc1N1CCSCC1)Cl
Calculated Properties
JChem
Acid pKa
3.5660381
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.5537673
LogD (pH = 7.4)
-1.9782803
Log P
1.3773255
Molar Refractivity
78.1675
Polarizability
29.360231
Polar Surface Area
84.14
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
No Data Available
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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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