Molecule

ID:43390

General Information
Structure
Molecular Formula
C₈H₅NO₃S
Molecular Mass
195.1952
Exact Mass
194.99901403
Charge
0
InChI
InChI=1S/C8H5NO3S/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)
InChIKey
USZSGINUZRHINQ-UHFFFAOYSA-N
Canonic Smiles
Oc1nc2c(s1)cc(cc2)C(=O)O
Isomeric Smiles
n1c(sc2c1ccc(C(=O)O)c2)O
Calculated Properties
JChem
Acid pKa
3.8617752
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5087509
LogD (pH = 7.4)
-1.112366
Log P
2.1517394
Molar Refractivity
45.8391
Polarizability
18.622137
Polar Surface Area
70.42
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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