Molecule

ID:4546

General Information
Structure
Molecular Formula
C₈H₇ClFN₅O₄S₃
Molecular Mass
387.8186832
Exact Mass
386.93327263
Charge
0
InChI
InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
InChIKey
HOLJYLOVIHBQHO-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1N)Cl)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(N)c1nnc(s1)NS(=O)(=O)c1cc(c(c(c1)Cl)N)F
Calculated Properties
JChem
Acid pKa
5.2959304
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.22141613
LogD (pH = 7.4)
-1.2131937
Log P
0.12830862
Molar Refractivity
79.0475
Polarizability
30.753605
Polar Surface Area
158.13
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.04
LOG S
-3.25
Solubility (Water)
2.18e-01 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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