Molecule

ID:87736

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅BN₂O₃
Molecular Mass
352.2351
Exact Mass
352.19582307
Charge
0
InChI
InChI=1S/C20H25BN2O3/c1-19(2)20(3,4)26-21(25-19)16-10-12-17(13-11-16)23-18(24)22-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H2,22,23,24)
InChIKey
CEICAHXVTFTLSN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCc1ccccc1
Isomeric Smiles
B1(c2ccc(cc2)NC(=O)NCc2ccccc2)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
12.720198
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.9778
LogD (pH = 7.4)
4.977798
Log P
4.9778
Molar Refractivity
98.7621
Polarizability
39.607864
Polar Surface Area
59.59
Rotatable Bonds
4
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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