Molecule

ID:74667

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅BN₂O₆
Molecular Mass
364.2012
Exact Mass
364.18056693
Charge
0
InChI
InChI=1S/C17H25BN2O6/c1-15(2,3)24-14(21)19-12-8-11(9-13(10-12)20(22)23)18-25-16(4,5)17(6,7)26-18/h8-10H,1-7H3,(H,19,21)
InChIKey
NZVDLOQTDZZSFL-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(cc(c2)NC(=O)OC(C)(C)C)[N+](=O)[O-])OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
12.488223
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.6386
LogD (pH = 7.4)
4.6385965
Log P
4.6386
Molar Refractivity
92.3258
Polarizability
37.009216
Polar Surface Area
99.93
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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