Molecule

ID:57787

General Information
Structure
Molecular Formula
C₁₅H₂₀N₂O₅S
Molecular Mass
340.3947
Exact Mass
340.10929275
Charge
0
InChI
InChI=1S/C15H20N2O5S/c1-3-16(4-2)23(21,22)13-7-5-12(6-8-13)17-10-11(15(19)20)9-14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKey
XNCZUJCDBHKBLN-UHFFFAOYSA-N
Canonic Smiles
CCN(S(=O)(=O)c1ccc(cc1)N1CC(CC1=O)C(=O)O)CC
Isomeric Smiles
S(=O)(=O)(c1ccc(N2C(=O)CC(C2)C(=O)O)cc1)N(CC)CC
Calculated Properties
JChem
Acid pKa
3.1455638
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8805811
LogD (pH = 7.4)
-3.006861
Log P
0.447676
Molar Refractivity
84.4666
Polarizability
33.25761
Polar Surface Area
94.99
Rotatable Bonds
5
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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