Molecule

ID:4973

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₄S
Molecular Mass
331.38618
Exact Mass
331.08782903
Charge
0
InChI
InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
InChIKey
RRXVUYHFDBLTEL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(ccc2c1CCCC2)NS(=O)(=O)c1ccccc1
Isomeric Smiles
C1Cc2c(CC1)c(c(cc2)NS(=O)(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0702043
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1280513
LogD (pH = 7.4)
0.3935443
Log P
3.5707483
Molar Refractivity
87.6286
Polarizability
34.017605
Polar Surface Area
83.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.03
LOG S
-4.07
Solubility (Water)
2.82e-02 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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