Molecule

ID:1906

General Information
Structure
Molecular Formula
C₁₈H₃₀N₈O₆S
Molecular Mass
486.5458
Exact Mass
486.20090172
Charge
0
InChI
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11+/m0/s1
InChIKey
WDLCRTLULMGVMR-WDEREUQCSA-N
Canonic Smiles
CCNc1nc(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)nc(n1)NC(C)C
Isomeric Smiles
CCNc1nc(NC(C)C)nc(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)n1
Calculated Properties
JChem
Acid pKa
-7.9071245
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-6.2908707
LogD (pH = 7.4)
-6.539266
Log P
-6.0180464
Molar Refractivity
124.2963
Polarizability
45.87202
Polar Surface Area
221.55
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.5
LOG S
-3.41
Solubility (Water)
1.89e-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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