Molecule

ID:4063

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈N₄O₉S
Molecular Mass
488.51202
Exact Mass
488.1576995
Charge
0
InChI
InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/t10-,11-,14-,15-,17+/m1/s1
InChIKey
JDAREAJBQYNCGO-GYOFPWAWSA-N
Canonic Smiles
CC(=O)OC[C@@H]1CS[C@@H]2N([C@H]1C(=O)O)C(=O)[C@H]2NC(=O)CCCC[C@H](C(=O)O)NC(=O)CN
Isomeric Smiles
CC(=O)OC[C@@H]1CS[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)CN)C(=O)O)C(=O)N2[C@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.0213876
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-6.4457064
LogD (pH = 7.4)
-8.008023
Log P
-4.90816
Molar Refractivity
111.3012
Polarizability
44.656773
Polar Surface Area
205.43
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.47
LOG S
-2.52
Solubility (Water)
1.69e+00 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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