Molecule

ID:87623

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BN₃O₃S
Molecular Mass
239.0593
Exact Mass
239.0535926
Charge
0
InChI
InChI=1S/C8H10BN3O3S/c10-8(16)12-11-7(13)5-1-3-6(4-2-5)9(14)15/h1-4,14-15H,(H,11,13)(H3,10,12,16)
InChIKey
NVXNXTLWXKMYHB-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NNC(=S)N)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)NNC(=S)N)(O)O
Calculated Properties
JChem
Acid pKa
8.578495
H Acceptors
3
H Donor
5
LogD (pH = 5.5)
0.37283963
LogD (pH = 7.4)
0.34546748
Log P
0.3732
Molar Refractivity
59.2154
Polarizability
23.942953
Polar Surface Area
107.61
Rotatable Bonds
3
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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