Molecule

ID:63381

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃N₇O₂S
Molecular Mass
437.51802
Exact Mass
437.16339401
Charge
0
InChI
InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
InChIKey
CUIHSIWYWATEQL-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc2c(c1)nn(c2C)C)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N)C
Isomeric Smiles
c1cc2c(cc1N(c1nc(ncc1)Nc1ccc(c(c1)S(=O)(=O)N)C)C)nn(c2C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.55
LogD (pH = 5.5)
3.52
Log P
3.55
Rotatable Bonds
5
H Donor
2
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
10.41
Polar Surface Area
119.03
Polarizability
45.40
Molar Refractivity
132.18
LOG S
-4.88
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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