Molecule

ID:6166

General Information
Structure
Molecular Formula
C₁₉H₁₇NO₅S₃
Molecular Mass
435.53698
Exact Mass
435.02688565
Charge
0
InChI
InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)
InChIKey
CMHHNHDPPWDNAH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(s1)C(=O)C
Isomeric Smiles
c1(cc(c(s1)C(=O)O)NS(=O)(=O)c1ccc(cc1C)C)c1ccc(s1)C(=O)C
Calculated Properties
JChem
Acid pKa
3.8044713
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4698226
LogD (pH = 7.4)
0.75909126
Log P
4.1693845
Molar Refractivity
109.1158
Polarizability
43.150883
Polar Surface Area
100.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.45
LOG S
-4.67
Solubility (Water)
9.30e-03 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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