Molecule

ID:4677

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇NO₇S
Molecular Mass
403.40578
Exact Mass
403.07257289
Charge
0
InChI
InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
InChIKey
CEXBEGBNDJVZPK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c2c(c1)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)N1CCCS1(=O)=O
Isomeric Smiles
o1c(c(c(=O)c2cc(cc(c12)N1CCCS1(=O)=O)C)O)c1ccc(c(c1)O)O
Calculated Properties
JChem
Acid pKa
7.7490807
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.2618532
LogD (pH = 7.4)
1.102766
Log P
1.2642908
Molar Refractivity
102.5417
Polarizability
39.064606
Polar Surface Area
124.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.88
LOG S
-2.92
Solubility (Water)
4.81e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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