Molecule

ID:75185

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₆B₂O₅
Molecular Mass
378.11884
Exact Mass
378.27488505
Charge
0
InChI
InChI=1S/C20H36B2O5/c1-16(2)17(3,4)25-21(24-16)14-15(20(23)12-10-9-11-13-20)22-26-18(5,6)19(7,8)27-22/h14,23H,9-13H2,1-8H3
InChIKey
AEMMRANIQHBQBW-UHFFFAOYSA-N
Canonic Smiles
OC1(CCCCC1)/C(=C\B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C)(C(O1)(C)C)C)/C(=C/B1OC(C(O1)(C)C)(C)C)/C1(CCCCC1)O
Calculated Properties
JChem
Acid pKa
14.063943
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.292
LogD (pH = 7.4)
4.292
Log P
4.292
Molar Refractivity
97.6396
Polarizability
42.494408
Polar Surface Area
57.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation