Molecule

ID:92173

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂B₃N₇O₁₃
Molecular Mass
648.90358
Exact Mass
649.155475
Charge
0
InChI
InChI=1S/3C7H5BN2O4.C3H7NO/c3*9-4-5-1-6(8(11)12)3-7(2-5)10(13)14;1-4(2)3-5/h3*1-3,11-12H;3H,1-2H3
InChIKey
XCIUDARACIUFPR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)[N+](=O)[O-])B(O)O.N#Cc1cc(cc(c1)[N+](=O)[O-])B(O)O.N#Cc1cc(cc(c1)[N+](=O)[O-])B(O)O.O=CN(C)C
Isomeric Smiles
B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O.B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O.B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O.N(C)(C)C=O
Calculated Properties
JChem
Acid pKa
8.260044
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4076501
LogD (pH = 7.4)
1.352528
Log P
1.4084
Molar Refractivity
42.6456
Polarizability
17.330473
Polar Surface Area
107.39
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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