Molecule

ID:55024

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₄O₆S
Molecular Mass
454.5404
Exact Mass
454.1886057
Charge
0
InChI
InChI=1S/2C10H14N2O.H2O4S/c2*1-7(12-8(2)13)9-4-3-5-10(11)6-9;1-5(2,3)4/h2*3-7H,11H2,1-2H3,(H,12,13);(H2,1,2,3,4)
InChIKey
YRGMLKPDYXTBHD-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.CC(=O)NC(c1cccc(c1)N)C.CC(=O)NC(c1cccc(c1)N)C
Isomeric Smiles
N(C(=O)C)C(c1cc(N)ccc1)C.N(C(=O)C)C(c1cc(N)ccc1)C.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
15.95555
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.48079914
LogD (pH = 7.4)
0.50518984
Log P
0.5055099
Molar Refractivity
53.0944
Polarizability
20.037561
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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