Molecule

ID:82472

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₄O₂S
Molecular Mass
300.76452
Exact Mass
300.04477436
Charge
0
InChI
InChI=1S/C11H13ClN4O2S/c1-3-4-19(17,18)9(6-13)7-14-11-15-8(2)5-10(12)16-11/h5,7H,3-4H2,1-2H3,(H,14,15,16)
InChIKey
MGNHQAIXJGKVKL-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)/C(=C/Nc1nc(C)cc(n1)Cl)/C#N
Isomeric Smiles
S(=O)(=O)(/C(=C/Nc1nc(cc(n1)C)Cl)/C#N)CCC
Calculated Properties
JChem
Acid pKa
9.187219
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.96818495
LogD (pH = 7.4)
0.9623651
Log P
0.9690557
Molar Refractivity
76.4865
Polarizability
28.320904
Polar Surface Area
95.74
Rotatable Bonds
5
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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