Molecule

ID:88658

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BN₂O₃
Molecular Mass
318.21888
Exact Mass
318.21147313
Charge
0
InChI
InChI=1S/C17H27BN2O3/c1-6-7-12-19-15(21)20-14-10-8-13(9-11-14)18-22-16(2,3)17(4,5)23-18/h8-11H,6-7,12H2,1-5H3,(H2,19,20,21)
InChIKey
VJOWMSHFZXSAFY-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(cc2)NC(=O)NCCCC)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
12.748133
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.4086
LogD (pH = 7.4)
4.408598
Log P
4.4086
Molar Refractivity
88.0231
Polarizability
35.53671
Polar Surface Area
59.59
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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