Molecule

ID:4780

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₅O₅S
Molecular Mass
455.48694
Exact Mass
455.1263398
Charge
0
InChI
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
InChIKey
SXDBFKLPNPUPRI-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(n1)C(c1noc(n1)C)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O
Isomeric Smiles
O=S(=O)(O)Nc1ccc(cc1)CC(c1noc(C)n1)(c1noc(C)n1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
-1.6135633
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.4080874
LogD (pH = 7.4)
1.4080796
Log P
2.1974204
Molar Refractivity
128.0632
Polarizability
44.190086
Polar Surface Area
144.24
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.54
LOG S
-3.93
Solubility (Water)
5.37e-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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