Molecule

ID:28272

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₄O₂S₂
Molecular Mass
400.94654
Exact Mass
400.07944561
Charge
0
InChI
InChI=1S/C16H21ClN4O2S2/c1-2-25(22,23)20-9-3-4-13(11-20)15-18-19-16(24)21(15)10-12-5-7-14(17)8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,19,24)
InChIKey
SNNAVZVSIYFHRH-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)N1CCCC(C1)c1nnc(n1Cc1ccc(cc1)Cl)S
Isomeric Smiles
n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
7.4435515
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2157187
LogD (pH = 7.4)
1.9551822
Log P
2.2205036
Molar Refractivity
103.7838
Polarizability
40.0804
Polar Surface Area
68.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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