Molecule

ID:124503

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₆S
Molecular Mass
309.29454
Exact Mass
309.03070808
Charge
0
InChI
InChI=1S/C13H11NO6S/c15-11-9-2-1-7(13(17)18)5-10(9)12(16)14(11)8-3-4-21(19,20)6-8/h1-2,5,8H,3-4,6H2,(H,17,18)
InChIKey
IABZZPAAVQPBGD-UHFFFAOYSA-N
Canonic Smiles
O=C1N(C2CCS(=O)(=O)C2)C(=O)c2c1cc(cc2)C(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
3.5467296
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.591941
LogD (pH = 7.4)
-4.0061307
Log P
-0.64523435
Molar Refractivity
72.0187
Polarizability
27.512766
Polar Surface Area
108.82
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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