Molecule

ID:88069

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₂
Molecular Mass
176.02002
Exact Mass
176.10086006
Charge
0
InChI
InChI=1S/C10H13BO2/c1-9-5-2-3-6-10(9)11-12-7-4-8-13-11/h2-3,5-6H,4,7-8H2,1H3
InChIKey
UIDYFYHQHHMEKA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1B1OCCCO1
Isomeric Smiles
B1(c2c(cccc2)C)OCCCO1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4371
LogD (pH = 7.4)
3.4371
Log P
3.4371
Molar Refractivity
47.5057
Polarizability
20.245764
Polar Surface Area
18.46
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
Molecule Details
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References
Bioactivity
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