Molecule

ID:4715

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₅O₆S₂
Molecular Mass
493.55652
Exact Mass
493.10897548
Charge
0
InChI
InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
InChIKey
FTVCONULIKITPZ-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1c(=O)c(C2=Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)c(c2n1ccc2)O)C
Isomeric Smiles
c1c2c(c(C3=Nc4c(cc(NS(=O)(=O)C)cc4)S(=O)(=O)N3)c(=O)n(n2cc1)CCC(C)C)O
Calculated Properties
JChem
Acid pKa
6.817767
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.12531401
LogD (pH = 7.4)
-0.9563372
Log P
-0.10564923
Molar Refractivity
125.1235
Polarizability
47.668198
Polar Surface Area
150.17
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.72
LOG S
-3.17
Solubility (Water)
3.33e-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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