Molecule

ID:75486

General Information
Structure
Molecular Formula
C₁₁H₁₃BN₂O₃
Molecular Mass
232.04352
Exact Mass
232.10192269
Charge
0
InChI
InChI=1S/C11H13BN2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9,15-16H,7-8H2
InChIKey
YRNCSPFXUDNRCS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OCCn1cncc1)O
Isomeric Smiles
n1cn(cc1)CCOc1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.881297
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.468261
LogD (pH = 7.4)
1.1162707
Log P
1.2083
Molar Refractivity
59.0072
Polarizability
24.228203
Polar Surface Area
67.51
Rotatable Bonds
5
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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