Molecule

ID:63285

General Information
Structure
Molecular Formula
C₉H₁₄BNO₂S
Molecular Mass
211.08896
Exact Mass
211.08383009
Charge
0
InChI
InChI=1S/C9H14BNO2S/c1-8(2)9(3,4)13-10(12-8)7-5-11-6-14-7/h5-6H,1-4H3
InChIKey
ODYWLZYOVWNCGN-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1scnc1
Isomeric Smiles
B1(OC(C)(C)C(C)(C)O1)c1cncs1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1751723
LogD (pH = 7.4)
2.1751997
Log P
2.1752
Molar Refractivity
50.0814
Polarizability
21.80715
Polar Surface Area
31.35
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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