Molecule

ID:35079

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₆S
Molecular Mass
340.35164
Exact Mass
340.07290724
Charge
0
InChI
InChI=1S/C14H16N2O6S/c1-15-11-3-2-10(8-12(11)22-14(15)19)23(20,21)16-6-4-9(5-7-16)13(17)18/h2-3,8-9H,4-7H2,1H3,(H,17,18)
InChIKey
IQTAOVDKCCVCHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc2oc(=O)n(c2cc1)C
Calculated Properties
JChem
Acid pKa
3.1160457
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.0335553
LogD (pH = 7.4)
-3.1368966
Log P
0.32218623
Molar Refractivity
79.7133
Polarizability
31.45479
Polar Surface Area
104.22
Rotatable Bonds
2
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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