Molecule

ID:59301

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₄S₂
Molecular Mass
396.52416
Exact Mass
396.11774926
Charge
0
InChI
InChI=1S/C18H24N2O4S2/c1-18(2,3)24-17(21)20-10-8-13(9-11-20)12-26(22,23)16-19-14-6-4-5-7-15(14)25-16/h4-7,13H,8-12H2,1-3H3
InChIKey
IPXOZFCADHMQIE-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)CS(=O)(=O)c1nc2c(s1)cccc2)OC(C)(C)C
Isomeric Smiles
C1CN(CCC1CS(=O)(=O)c1sc2c(n1)cccc2)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1777716
LogD (pH = 7.4)
3.1777716
Log P
3.1777716
Molar Refractivity
100.4921
Polarizability
41.257767
Polar Surface Area
76.57
Rotatable Bonds
5
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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