Molecule

ID:5327

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₈O₂S
Molecular Mass
402.47398
Exact Mass
402.15864298
Charge
0
InChI
InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
InChIKey
LVRKQJAEQWVSCM-HAQNSBGRSA-N
Canonic Smiles
N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N)n2c(n1)ncn2
Isomeric Smiles
O=S(=O)(N)c1ccc(cc1)Nc1n2ncnc2nc(c1)N[C@H]1CC[C@H](N)CC1
Calculated Properties
JChem
Acid pKa
10.932851
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-2.3069134
LogD (pH = 7.4)
-2.0072658
Log P
0.2763897
Molar Refractivity
118.3508
Polarizability
40.558586
Polar Surface Area
153.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-3.79
Solubility (Water)
6.55e-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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