Molecule

ID:55209

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₇S
Molecular Mass
348.3721
Exact Mass
348.09912199
Charge
0
InChI
InChI=1S/C11H18N2O3S.C2H2O4/c1-13(2)17(15,16)8-7-12-9-10-3-5-11(14)6-4-10;3-1(4)2(5)6/h3-6,12,14H,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
IKRQDHBMLGWZFH-UHFFFAOYSA-N
Canonic Smiles
CN(S(=O)(=O)CCNCc1ccc(cc1)O)C.OC(=O)C(=O)O
Isomeric Smiles
N(S(=O)(=O)CCNCc1ccc(cc1)O)(C)C.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
9.513704
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4639027
LogD (pH = 7.4)
-0.7379019
Log P
-0.06350786
Molar Refractivity
67.302
Polarizability
26.991035
Polar Surface Area
69.64
Rotatable Bonds
6
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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