Molecule

ID:12401

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇BO₂
Molecular Mass
168.04108
Exact Mass
168.13216018
Charge
0
InChI
InChI=1S/C9H17BO2/c1-8(2)9(3,4)12-10(11-8)7-5-6-7/h7H,5-6H2,1-4H3
InChIKey
XGBMQBPLWXTEPM-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)C1CC1
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)C1CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8295
LogD (pH = 7.4)
2.8295
Log P
2.8295
Molar Refractivity
42.9217
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
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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