Molecule

ID:88231

General Information
Structure
Molecular Formula
C₁₅H₂₁BN₂O₂
Molecular Mass
272.15044
Exact Mass
272.16960832
Charge
0
InChI
InChI=1S/C15H21BN2O2/c1-10-12-9-11(7-8-13(12)17-18(10)6)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKey
KZARXXKEOBXADN-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1C)cc(cc2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1c2c(c(n1C)C)cc(B1OC(C(O1)(C)C)(C)C)cc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5900712
LogD (pH = 7.4)
3.5900996
Log P
3.5901
Molar Refractivity
85.8444
Polarizability
31.863125
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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