Molecule

ID:128281

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₄O₂S
Molecular Mass
362.48964
Exact Mass
362.17764709
Charge
0
InChI
InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
InChIKey
JLVHTNZNKOSCNB-YSVLISHTSA-N
Canonic Smiles
CN1C[C@H](C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C)NS(=O)(=O)N(C)C
Isomeric Smiles
O=S(=O)(N(C)C)N[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C1)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.97
LogD (pH = 5.5)
-0.31
Log P
1.08
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.88
Polar Surface Area
57.58
Polarizability
39.86
Molar Refractivity
100.29
LOG S
-1.38
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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