Molecule

ID:101650

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈BN₃O₃
Molecular Mass
333.23352
Exact Mass
333.22237217
Charge
0
InChI
InChI=1S/C17H28BN3O3/c1-16(2)17(3,4)24-18(23-16)14-5-6-15(20-13-14)19-7-8-21-9-11-22-12-10-21/h5-6,13H,7-12H2,1-4H3,(H,19,20)
InChIKey
ZYQJAKOVUNNVAU-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(nc1)NCCN1CCOCC1
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cnc(NCCN2CCOCC2)cc1
Calculated Properties
JChem
Acid pKa
19.502674
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.5226822
LogD (pH = 7.4)
2.4554694
Log P
2.4975
Molar Refractivity
91.1571
Polarizability
36.78175
Polar Surface Area
55.85
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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