Molecule

ID:88301

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃S
Molecular Mass
187.21626
Exact Mass
187.03031415
Charge
0
InChI
InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey
WQTCZINVPXJNEL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)N)C)O
Calculated Properties
JChem
Acid pKa
-3.164274
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4278582
LogD (pH = 7.4)
-1.5361763
Log P
0.6163519
Molar Refractivity
46.4221
Polarizability
17.871212
Polar Surface Area
80.39
Rotatable Bonds
1
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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