Molecule

ID:77161

General Information
Structure
Molecular Formula
C₉H₁₇BO₂
Molecular Mass
168.04108
Exact Mass
168.13216018
Charge
0
InChI
InChI=1S/C9H17BO2/c1-7-6-9(2,3)12-10(11-7)8-4-5-8/h7-8H,4-6H2,1-3H3
InChIKey
RKMVEQYGZUBPIW-UHFFFAOYSA-N
Canonic Smiles
CC1OB(OC(C1)(C)C)C1CC1
Isomeric Smiles
O1C(CC(C)(OB1C1CC1)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8034
LogD (pH = 7.4)
2.8034
Log P
2.8034
Molar Refractivity
43.1489
Polarizability
19.21685
Polar Surface Area
18.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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