Molecule

ID:73105

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉ClN₃NaO₆S
Molecular Mass
475.87843
Exact Mass
475.0580783
Charge
0
InChI
InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
InChIKey
KCUWTKOTPIUBRI-VICXVTCVSA-M
Canonic Smiles
[O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl.O.[Na+]
Isomeric Smiles
[C@H]1(C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)NC(=O)c1c(onc1c1ccccc1Cl)C.[Na+].O
Calculated Properties
JChem
Acid pKa
3.7497845
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.55099535
LogD (pH = 7.4)
-0.9830029
Log P
2.3017397
Molar Refractivity
117.4742
Polarizability
41.823692
Polar Surface Area
115.57
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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