Molecule
ID:63421
General Information
Molecular Formula
C₁₈H₂₅BN₂O₄
Molecular Mass
344.2131
Exact Mass
344.19073769
Charge
0
InChI
InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-11-13(12-10-20-9-8-14(12)21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKey
HMMFPFCRVNJLSY-UHFFFAOYSA-N
Canonic Smiles
O=C(n1cc(c2c1ccnc2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
Isomeric Smiles
c1cc2n(C(=O)OC(C)(C)C)cc(B3OC(C)(C)C(C)(C)O3)c2cn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.609788
LogD (pH = 7.4)
3.673609
Log P
3.6745
Molar Refractivity
89.3422
Polarizability
38.27196
Polar Surface Area
62.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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