Molecule
ID:77159
General Information
Molecular Formula
C₉H₁₇BO₂
Molecular Mass
168.04108
Exact Mass
168.13216018
Charge
0
InChI
InChI=1S/C9H17BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h9H,1-8H2
InChIKey
AYTWQOOZULADCI-UHFFFAOYSA-N
Canonic Smiles
C1COB(OC1)C1CCCCC1
Isomeric Smiles
B1(C2CCCCC2)OCCCO1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0879
LogD (pH = 7.4)
3.0879
Log P
3.0879
Molar Refractivity
43.4761
Polarizability
19.21685
Polar Surface Area
18.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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