Molecule

ID:64147

General Information
Structure
Molecular Formula
C₅H₇BN₂O₂S
Molecular Mass
169.99728
Exact Mass
170.03212887
Charge
0
InChI
InChI=1S/C5H7BN2O2S/c1-11-5-7-2-4(3-8-5)6(9)10/h2-3,9-10H,1H3
InChIKey
SLNVTXVTMQIKCE-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(cn1)B(O)O
Isomeric Smiles
c1(B(O)O)cnc(nc1)SC
Calculated Properties
JChem
Acid pKa
8.11149
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.84113824
LogD (pH = 7.4)
0.7654412
Log P
0.8422
Molar Refractivity
39.9727
Polarizability
16.697102
Polar Surface Area
66.24
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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