Molecule

ID:5478

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁FN₆O₄S
Molecular Mass
484.5033432
Exact Mass
484.1329024
Charge
0
InChI
InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
InChIKey
VGYXXQRDIVRILX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1Nc1nc(Nc2cccc(c2C(=O)N)F)c2c(n1)[nH]cc2)CS(=O)(=O)C
Isomeric Smiles
c1(nc(nc2c1cc[nH]2)Nc1c(OC)cc(cc1)CS(=O)(=O)C)Nc1c(C(=O)N)c(F)ccc1
Calculated Properties
JChem
Acid pKa
12.101051
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
2.857057
LogD (pH = 7.4)
3.3930569
Log P
3.4071703
Molar Refractivity
125.7559
Polarizability
47.497463
Polar Surface Area
152.09
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.32
LOG S
-4.6
Solubility (Water)
1.22e-02 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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