Molecule

ID:35003

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-8-6-11(7-9-14)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
InChIKey
YJRQMKSUAIKDDF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)C
Calculated Properties
Provided by Enamine
CLogP
1.51
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.61
LogD (pH = 7.4)
-1.45
LogD (pH = 5.5)
0.25
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
71
Polarizability
29.18
Acid pKa
4.15
Lipinski's Rule of Five
true
LOG S
-2.46
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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