Molecule

ID:30188

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₄S
Molecular Mass
295.35408
Exact Mass
295.08782903
Charge
0
InChI
InChI=1S/C14H17NO4S/c16-14(17)13-5-2-8-15(13)20(18,19)12-7-6-10-3-1-4-11(10)9-12/h6-7,9,13H,1-5,8H2,(H,16,17)
InChIKey
SKWFXMCMFQHSEZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC2
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)c1cc2c(cc1)CCC2
Calculated Properties
JChem
Acid pKa
3.2835345
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.06841786
LogD (pH = 7.4)
-1.299485
Log P
2.1300514
Molar Refractivity
74.2614
Polarizability
29.296143
Polar Surface Area
74.68
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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