Molecule

ID:5889

General Information
Structure
Molecular Formula
C₁₄H₁₃BN₂O₃S
Molecular Mass
300.14062
Exact Mass
300.07399369
Charge
0
InChI
InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKey
UQIDNSKBUXCODH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)N1N=Cc2c(B1O)cccc2
Isomeric Smiles
c12c(cccc1)B(N(N=C2)S(=O)(=O)c1ccc(cc1)C)O
Calculated Properties
JChem
Acid pKa
6.7608595
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8941472
LogD (pH = 7.4)
2.1986718
Log P
2.9176
Molar Refractivity
76.6992
Polarizability
32.7298
Polar Surface Area
72.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.9
Solubility (Water)
3.80e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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