Molecule

ID:5872

General Information
Structure
Molecular Formula
C₁₈H₂₂N₆O₃S
Molecular Mass
402.47068
Exact Mass
402.14740959
Charge
0
InChI
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKey
BKDUVKJYBJDZQW-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
Isomeric Smiles
c1(Nc2cc(ccc2)S(=O)(=O)N)nc(OCC2CCCCC2)c2nc[nH]c2n1
Calculated Properties
JChem
Acid pKa
8.947183
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.8423517
LogD (pH = 7.4)
2.9485211
Log P
2.9792678
Molar Refractivity
104.6972
Polarizability
41.089516
Polar Surface Area
135.88
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.29
LOG S
-4.31
Solubility (Water)
1.97e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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