Molecule

ID:87618

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇BN₂O₄
Molecular Mass
382.26108
Exact Mass
382.20638775
Charge
0
InChI
InChI=1S/C21H27BN2O4/c1-20(2)21(3,4)28-22(27-20)16-8-10-17(11-9-16)24-19(25)23-14-15-6-12-18(26-5)13-7-15/h6-13H,14H2,1-5H3,(H2,23,24,25)
InChIKey
OKFBGKHVFVDLEJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2ccc(cc2)NC(=O)NCc2ccc(cc2)OC)OC(C1(C)C)(C)C
Calculated Properties
JChem
Acid pKa
12.720198
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.7251
LogD (pH = 7.4)
4.725098
Log P
4.7251
Molar Refractivity
105.2253
Polarizability
42.12132
Polar Surface Area
68.82
Rotatable Bonds
5
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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