Molecule

ID:3842

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₃N₅O₈S₂
Molecular Mass
511.61332
Exact Mass
511.17705504
Charge
0
InChI
InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
InChIKey
MRDWXQKAAKNXSP-UHFFFAOYSA-N
Canonic Smiles
SCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O
Isomeric Smiles
OC(=O)CN(CCN(CC(=O)O)CC(=O)NCCS)CCN(CC(=O)O)CC(=O)NCCS
Calculated Properties
JChem
Acid pKa
2.4176943
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-8.326944
LogD (pH = 7.4)
-11.678968
Log P
-6.027671
Molar Refractivity
124.8369
Polarizability
48.786533
Polar Surface Area
179.82
Rotatable Bonds
20
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.34
LOG S
-3.12
Solubility (Water)
3.91e-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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