Molecule

ID:5933

General Information
Structure
Molecular Formula
C₂₃H₃₂N₆O₄S
Molecular Mass
488.60298
Exact Mass
488.22057453
Charge
0
InChI
InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
InChIKey
AMFGILNPFBVREA-UHFFFAOYSA-N
Canonic Smiles
OCCCNCCS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
Isomeric Smiles
O=S(=O)(CCNCCCO)c1ccc(cc1)Nc1nc(c2nc[nH]c2n1)OCC1CCCCC1
Calculated Properties
JChem
Acid pKa
9.023945
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-0.27563918
LogD (pH = 7.4)
1.5649805
Log P
2.0317373
Molar Refractivity
129.9284
Polarizability
51.29301
Polar Surface Area
142.12
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-4.2
Solubility (Water)
3.05e-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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