Molecule

ID:5928

General Information
Structure
Molecular Formula
C₁₈H₂₇N₃O₄S₂
Molecular Mass
413.55468
Exact Mass
413.14429836
Charge
0
InChI
InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
InChIKey
QZBQVXXESPXFPZ-QGZVFWFLSA-N
Canonic Smiles
CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)N[C@H](C2)C1CCCC1
Isomeric Smiles
C1CCCC1[C@H]1Cc2c(S(=O)(=O)N1)cc(cc2)S(=O)(=O)N1CCN(C)CC1
Calculated Properties
JChem
Acid pKa
9.56616
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.92237395
LogD (pH = 7.4)
1.4564724
Log P
1.4728253
Molar Refractivity
105.2378
Polarizability
42.35887
Polar Surface Area
86.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.77
LOG S
-3.24
Solubility (Water)
2.41e-01 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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