Molecule

ID:5328

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₆O₃S
Molecular Mass
388.4441
Exact Mass
388.13175953
Charge
0
InChI
InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
InChIKey
RPJIMTALCNCQLV-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc(cc1)Nc1cc(OC2CCCCC2)nc2n1ncn2
Isomeric Smiles
NS(=O)(=O)c1ccc(cc1)Nc1n2c(nc(c1)OC1CCCCC1)ncn2
Calculated Properties
JChem
Acid pKa
10.758079
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.583854
LogD (pH = 7.4)
2.5836883
Log P
2.583857
Molar Refractivity
111.2932
Polarizability
38.59198
Polar Surface Area
124.5
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.86
LOG S
-4.1
Solubility (Water)
3.11e-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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