Molecule

ID:3953

General Information
Structure
MolImage
Molecular Formula
C₈H₇BO₂S
Molecular Mass
178.01598
Exact Mass
178.02598086
Charge
0
InChI
InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey
YNCYPMUJDDXIRH-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(s1)cccc2)O
Isomeric Smiles
OB(O)c1cc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
7.905055
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3084037
LogD (pH = 7.4)
2.1924584
Log P
2.3101
Molar Refractivity
43.1035
Polarizability
19.717253
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.84
LOG S
-2.96
Solubility (Water)
1.94e-01 g/l
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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