Molecule

ID:368

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇Cl₂N₃O₅S
Molecular Mass
470.32638
Exact Mass
469.02659702
Charge
0
InChI
InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
InChIKey
YFAGHNZHGGCZAX-JKIFEVAISA-N
Canonic Smiles
OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
Isomeric Smiles
Clc1c(c2noc(c2C(=O)N[C@H]2[C@H]3SC([C@@H](N3C2=O)C(=O)O)(C)C)C)c(Cl)ccc1
Calculated Properties
JChem
Acid pKa
3.7486086
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1539227
LogD (pH = 7.4)
-0.3794561
Log P
2.9057844
Molar Refractivity
111.4419
Polarizability
43.893353
Polar Surface Area
112.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-4.2
Solubility (Water)
2.96e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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