Molecule

ID:71315

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BN₂O₃
Molecular Mass
318.21888
Exact Mass
318.21147313
Charge
0
InChI
InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-8-13(12-14)15(21)19-10-11-20(5)6/h7-9,12H,10-11H2,1-6H3,(H,19,21)
InChIKey
KQUHTIHQDGBEMM-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)NCCN(C)C)ccc1
Calculated Properties
JChem
Acid pKa
14.480954
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.16964062
LogD (pH = 7.4)
1.6369832
Log P
2.7771
Molar Refractivity
87.7073
Polarizability
35.721806
Polar Surface Area
50.8
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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