Molecule

ID:5348

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₄O₆S
Molecular Mass
478.5618
Exact Mass
478.1886057
Charge
0
InChI
InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1
InChIKey
QNZDHHNWUXIYOH-FQEVSTJZSA-N
Canonic Smiles
N[C@H](C(=O)NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ccccc1
Isomeric Smiles
S(=O)(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)[C@@H](N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.955347
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.5140684
LogD (pH = 7.4)
-0.821215
Log P
-0.19973005
Molar Refractivity
124.1442
Polarizability
48.78542
Polar Surface Area
162.84
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.65
LOG S
-4.18
Solubility (Water)
3.19e-02 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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