Molecule

ID:113192

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄S
Molecular Mass
319.37548
Exact Mass
319.08782903
Charge
0
InChI
InChI=1S/C16H17NO4S/c18-16(19)15-7-3-4-10-17(15)22(20,21)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10H2,(H,18,19)
InChIKey
CVUMUGYSSLNOMH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)cccc2
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1cc2c(cc1)cccc2
Calculated Properties
JChem
Acid pKa
3.4347305
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5020842
LogD (pH = 7.4)
-0.8374605
Log P
2.5564113
Molar Refractivity
82.4314
Polarizability
33.9362
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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