Molecule

ID:77975

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆BN₃O₂
Molecular Mass
303.20754
Exact Mass
303.21180749
Charge
0
InChI
InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-6-7-18-14(12-13)20-10-8-19(5)9-11-20/h6-7,12H,8-11H2,1-5H3
InChIKey
CERIBIOLVVNLDM-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.4123259
LogD (pH = 7.4)
3.0309834
Log P
3.3528
Molar Refractivity
84.3484
Polarizability
34.248142
Polar Surface Area
37.83
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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