Molecule

ID:5425

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆N₆O₃S
Molecular Mass
430.52384
Exact Mass
430.17870972
Charge
0
InChI
InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
InChIKey
LDXLQEXLXZCYSR-UHFFFAOYSA-N
Canonic Smiles
COCCNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C
Isomeric Smiles
c1(nc(ncc1)Nc1ccc(cc1)S(=O)(=O)NCCOC)c1n(c(nc1)C)C(C)C
Calculated Properties
JChem
Acid pKa
10.610535
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.2514064
LogD (pH = 7.4)
1.8783628
Log P
1.9059092
Molar Refractivity
115.3539
Polarizability
45.733624
Polar Surface Area
111.03
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.21
LOG S
-3.5
Solubility (Water)
1.37e-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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