Molecule

ID:2672

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₄O₂S
Molecular Mass
322.77004
Exact Mass
322.02912429
Charge
0
InChI
InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
InChIKey
LVNXHNRYPADEAD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Nc2ccc(cc2)S(=O)(=O)C)n2c(n1)ccn2
Isomeric Smiles
O=S(=O)(c1ccc(cc1)Nc1n2c(nc(c1)Cl)ccn2)C
Calculated Properties
JChem
Acid pKa
16.95852
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8466887
LogD (pH = 7.4)
1.8467194
Log P
1.8467197
Molar Refractivity
91.3828
Polarizability
31.106745
Polar Surface Area
76.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.65
LOG S
-4.01
Solubility (Water)
3.14e-02 g/l
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
References
Bioactivity
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