Molecule

ID:63443

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁BN₂O₄S
Molecular Mass
384.25704
Exact Mass
384.13150856
Charge
0
InChI
InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-10-12-21-17-15(16)11-13-22(17)27(23,24)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKey
IRLJTHCRQATLLB-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccnc2c1ccn2S(=O)(=O)c1ccccc1
Isomeric Smiles
CC1(OB(c2ccnc3n(ccc23)S(=O)(=O)c2ccccc2)OC1(C)C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.3578
LogD (pH = 7.4)
4.3578
Log P
4.3578
Molar Refractivity
97.6156
Polarizability
41.37288
Polar Surface Area
70.42
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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