Molecule

ID:15484

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅BN₂O₃
Molecular Mass
304.1923
Exact Mass
304.19582307
Charge
0
InChI
InChI=1S/C16H25BN2O3/c1-14(2,3)13(20)19-12-11(9-8-10-18-12)17-21-15(4,5)16(6,7)22-17/h8-10H,1-7H3,(H,18,19,20)
InChIKey
JTGWGXPOGSUYCT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ncccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.680728
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.46707
LogD (pH = 7.4)
4.468262
Log P
4.4683
Molar Refractivity
82.4351
Polarizability
33.51106
Polar Surface Area
60.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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