Molecule

ID:2360

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₀ClN₇O₁₁S₃
Molecular Mass
774.1574
Exact Mass
773.00714518
Charge
0
InChI
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKey
YKCWQPZFAFZLBI-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1ccccc1Nc1nc(Cl)nc(n1)Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O
Isomeric Smiles
Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(c2)S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-5.5764318
H Acceptors
18
H Donor
7
LogD (pH = 5.5)
-1.0764681
LogD (pH = 7.4)
-1.078287
Log P
-1.071485
Molar Refractivity
185.0317
Polarizability
70.11688
Polar Surface Area
298.03
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.93
LOG S
-4.66
Solubility (Water)
1.68e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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