Molecule

ID:28263

General Information
Structure
Molecular Formula
C₁₈H₂₆N₄O₃S₂
Molecular Mass
410.55404
Exact Mass
410.14463271
Charge
0
InChI
InChI=1S/C18H26N4O3S2/c1-3-27(23,24)21-11-4-5-15(13-21)17-19-20-18(26)22(17)12-10-14-6-8-16(25-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,26)
InChIKey
BFKGOOJJIMZADY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
Isomeric Smiles
n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
7.6295776
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7443024
LogD (pH = 7.4)
1.5556995
Log P
1.7474488
Molar Refractivity
110.1972
Polarizability
42.47472
Polar Surface Area
77.32
Rotatable Bonds
6
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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