Molecule

ID:129825

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆N₆O₃S
Molecular Mass
524.67814
Exact Mass
524.25696004
Charge
0
InChI
InChI=1S/C27H36N6O3S/c1-27(2,3)32-37(34,35)23-8-6-7-20(17-23)18-25-24(28)19-29-26(31-25)30-21-9-11-22(12-10-21)36-16-15-33-13-4-5-14-33/h6-12,17,19,32H,4-5,13-16,18,28H2,1-3H3,(H,29,30,31)
InChIKey
LCHFHVGTPUCRMG-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc(nc1Cc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1
Isomeric Smiles
Nc1c(Cc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2ccc(OCCN3CCCC3)cc2)nc1
Calculated Properties
JChem
Acid pKa
10.180732
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
0.24048777
LogD (pH = 7.4)
1.8210024
Log P
3.2135787
Molar Refractivity
148.0518
Polarizability
56.92759
Polar Surface Area
122.47
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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