Molecule

ID:88232

General Information
Structure
Molecular Formula
C₁₅H₂₁BN₂O₂
Molecular Mass
272.15044
Exact Mass
272.16960832
Charge
0
InChI
InChI=1S/C15H21BN2O2/c1-10-11-9-18(6)17-13(11)8-7-12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKey
LLURNWZFBWCVHT-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1)c(C)c(cc2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1c2c(cn1C)c(c(B1OC(C(O1)(C)C)(C)C)cc2)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.042781
LogD (pH = 7.4)
4.0428
Log P
4.0428
Molar Refractivity
85.7359
Polarizability
31.86449
Polar Surface Area
36.28
Rotatable Bonds
1
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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