Molecule

ID:87735

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅BN₂O₃
Molecular Mass
316.203
Exact Mass
316.19582307
Charge
0
InChI
InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)13-7-9-14(10-8-13)19-15(21)20-11-5-6-12-20/h7-10H,5-6,11-12H2,1-4H3,(H,19,21)
InChIKey
YYWNYUFLSXVMRD-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC1)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(cc2)NC(=O)N2CCCC2)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
12.604234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7733
LogD (pH = 7.4)
3.7732973
Log P
3.7733
Molar Refractivity
86.5872
Polarizability
34.8088
Polar Surface Area
50.8
Rotatable Bonds
2
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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