Molecule

ID:134247

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀IN₃O₅S
Molecular Mass
563.44947
Exact Mass
563.09509008
Charge
0
InChI
InChI=1S/C21H30IN3O5S/c1-13(2)10-17(24-19(27)16(23-12-26)8-9-31-3)20(28)25-18(21(29)30)11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18H,8-11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t16-,17-,18-/m0/s1
InChIKey
RDQXFDPVOCUTTL-BZSNNMDCSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)I)CC(C)C)NC=O
Isomeric Smiles
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)I)C(=O)O)NC(=O)[C@H](CCSC)NC=O
Calculated Properties
JChem
Acid pKa
3.3232927
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.44845298
LogD (pH = 7.4)
-0.8118699
Log P
2.6092079
Molar Refractivity
128.7892
Polarizability
50.385345
Polar Surface Area
124.6
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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