Molecule

ID:5324

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃S
Molecular Mass
251.30152
Exact Mass
251.06161428
Charge
0
InChI
InChI=1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)
InChIKey
VENHBDIMAAXWKI-UHFFFAOYSA-N
Canonic Smiles
CN(c1cccc2c1ccc(c2)S(=O)(=O)O)C
Isomeric Smiles
c1c(ccc2c(cccc12)N(C)C)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.0403948
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5514901
LogD (pH = 7.4)
-0.10043349
Log P
1.2069373
Molar Refractivity
67.5593
Polarizability
27.218283
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.9
LOG S
-2.97
Solubility (Water)
2.70e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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