Molecule

ID:92156

General Information
Structure
MolImage
Molecular Formula
C₈H₈BN₃O₂S
Molecular Mass
221.04402
Exact Mass
221.04302791
Charge
0
InChI
InChI=1S/C8H8BN3O2S/c10-8-12-11-7(15-8)5-1-3-6(4-2-5)9(13)14/h1-4,13-14H,(H2,10,12)
InChIKey
AXLUIXIRFSJARE-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)c1nnc(s1)N)O
Isomeric Smiles
n1c(c2ccc(cc2)B(O)O)sc(n1)N
Calculated Properties
JChem
Acid pKa
8.589503
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.97404283
LogD (pH = 7.4)
0.94734037
Log P
0.9744
Molar Refractivity
65.21
Polarizability
21.883467
Polar Surface Area
92.26
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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