Molecule

ID:90045

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BN₂O₄
Molecular Mass
264.08538
Exact Mass
264.12813743
Charge
0
InChI
InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)8-5-9(14)7-10(6-8)15(16)17/h5-7H,14H2,1-4H3
InChIKey
KLYYWEHPIHBBHC-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2cc(cc(c2)N)[N+](=O)[O-])OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.0707932
LogD (pH = 7.4)
3.0707998
Log P
3.0708
Molar Refractivity
66.734
Polarizability
27.026054
Polar Surface Area
87.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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