Molecule

ID:28261

General Information
Structure
Molecular Formula
C₁₇H₂₄N₄O₂S₂
Molecular Mass
380.52806
Exact Mass
380.13406803
Charge
0
InChI
InChI=1S/C17H24N4O2S2/c1-3-25(22,23)20-10-4-5-15(12-20)16-18-19-17(24)21(16)11-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,19,24)
InChIKey
REGKRSWCOFFKTC-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)N1CCCC(C1)c1nnc(n1Cc1ccc(cc1)C)S
Isomeric Smiles
n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
7.7966423
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1277218
LogD (pH = 7.4)
1.9898618
Log P
2.1298802
Molar Refractivity
104.0202
Polarizability
39.939186
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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