Molecule

ID:4611

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃ClN₄O₄S
Molecular Mass
462.94972
Exact Mass
462.11285392
Charge
0
InChI
InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
InChIKey
BDFJIEMVNDLSTB-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c(cc1c1[nH]ncc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)Cl
Isomeric Smiles
CS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)c1cn[nH]c1c1cc(Cl)c(O)cc1O
Calculated Properties
JChem
Acid pKa
8.006898
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.112364
LogD (pH = 7.4)
2.2611377
Log P
2.3615155
Molar Refractivity
122.6206
Polarizability
47.889587
Polar Surface Area
109.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.49
LOG S
-3.42
Solubility (Water)
1.78e-01 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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