Molecule

ID:91464

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BNO₂
Molecular Mass
187.0029
Exact Mass
187.08045897
Charge
0
InChI
InChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
InChIKey
REQZFVYFYAZUMG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1B1OCCCO1
Isomeric Smiles
O1CCCOB1c1c(cccc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7849
LogD (pH = 7.4)
2.7849
Log P
2.7849
Molar Refractivity
48.1861
Polarizability
20.304504
Polar Surface Area
42.25
Rotatable Bonds
1
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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