Molecule

ID:109652

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃S
Molecular Mass
187.21626
Exact Mass
187.03031415
Charge
0
InChI
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey
BRKFTWHPLMMNHF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)S(=O)(=O)O)C
Isomeric Smiles
Cc1c(cc(N)cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.155985
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.97404087
LogD (pH = 7.4)
-1.5231698
Log P
0.6169407
Molar Refractivity
46.4221
Polarizability
17.872608
Polar Surface Area
80.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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