Molecule

ID:39652

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₇S
Molecular Mass
331.34158
Exact Mass
331.07257289
Charge
0
InChI
InChI=1S/C13H17NO7S/c1-20-11-4-3-9(6-12(11)21-2)22(18,19)14-7-8(15)5-10(14)13(16)17/h3-4,6,8,10,15H,5,7H2,1-2H3,(H,16,17)
InChIKey
FTTDEYFIATVGQF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)S(=O)(=O)N1CC(CC1C(=O)O)O
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
2.6932468
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-3.0727918
LogD (pH = 7.4)
-3.8421962
Log P
-0.34067437
Molar Refractivity
75.6245
Polarizability
30.46929
Polar Surface Area
113.37
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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