Molecule

ID:93005

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄O₈S₂
Molecular Mass
426.46578
Exact Mass
426.08790568
Charge
0
InChI
InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8+/m1/s1
InChIKey
BNRXZEPOHPEEAS-PRJMDXOYSA-N
Canonic Smiles
OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CSSC[C@H](C(=O)O)N
Isomeric Smiles
N(C(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CSSC[C@H](C(=O)O)N)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.3874592
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-9.807557
LogD (pH = 7.4)
-11.256819
Log P
-8.019927
Molar Refractivity
95.7631
Polarizability
38.228455
Polar Surface Area
222.14
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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