Molecule

ID:90089

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈N₂O₅S
Molecular Mass
278.32532
Exact Mass
278.09364269
Charge
0
InChI
InChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)
InChIKey
KAJALVWKFPQZOO-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCCN(c1ccc(cc1)N)CC
Isomeric Smiles
N(c1ccc(cc1)N)(CCO)CC.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
15.579251
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.27014092
LogD (pH = 7.4)
0.9003304
Log P
0.91906965
Molar Refractivity
56.2279
Polarizability
20.591831
Polar Surface Area
49.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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