Molecule

ID:5481

General Information
Structure
Molecular Formula
C₁₉H₂₃ClN₄O₅S
Molecular Mass
454.92772
Exact Mass
454.10776854
Charge
0
InChI
InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1
InChIKey
BHNMMFGOJRIAEZ-LRDDRELGSA-N
Canonic Smiles
Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
Isomeric Smiles
Clc1ccc2[nH]c(cc2c1)S(=O)(=O)N[C@@H]1C(=O)N(CC1)[C@@H](C)C(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
9.624329
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.2824622
LogD (pH = 7.4)
0.28022367
Log P
0.28249085
Molar Refractivity
109.8677
Polarizability
44.69559
Polar Surface Area
111.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.9
LOG S
-3.22
Solubility (Water)
2.77e-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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