Molecule

ID:57710

General Information
Structure
Molecular Formula
C₉H₇NO₃S
Molecular Mass
209.22178
Exact Mass
209.01466409
Charge
0
InChI
InChI=1S/C9H7NO3S/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
InChIKey
SXOCCTHWTPGZHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)sc2c1cccc2
Isomeric Smiles
n1(c(=O)sc2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.328666
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.82405835
LogD (pH = 7.4)
-2.088307
Log P
1.3315638
Molar Refractivity
51.908
Polarizability
19.962505
Polar Surface Area
57.61
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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