Molecule

ID:71317

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉BN₂O₃
Molecular Mass
332.24546
Exact Mass
332.2271232
Charge
0
InChI
InChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-10-7-9-14(13-15)16(22)20-11-8-12-21(5)6/h7,9-10,13H,8,11-12H2,1-6H3,(H,20,22)
InChIKey
VWYIKCSVDFBBTJ-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)NCCCN(C)C)ccc1
Calculated Properties
JChem
Acid pKa
14.497994
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6795966
LogD (pH = 7.4)
0.9310073
Log P
2.8292
Molar Refractivity
92.5727
Polarizability
37.564163
Polar Surface Area
50.8
Rotatable Bonds
6
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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