Molecule

ID:129087

General Information
Structure
MolImage
Molecular Formula
C₉H₉BKN₆
Molecular Mass
251.11726
Exact Mass
251.0618814
Charge
0
InChI
InChI=1S/C9H10BN6.K/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-10H;/q-1;+1
InChIKey
IBNGZWIUPDMZMG-UHFFFAOYSA-N
Canonic Smiles
c1cnn(c1)[B-](n1cccn1)n1cccn1.[K+]
Isomeric Smiles
[B-](n1nccc1)(n1nccc1)n1nccc1.[K+]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.32036734
LogD (pH = 7.4)
-0.31723994
Log P
-0.3172
Molar Refractivity
88.5941
Polarizability
22.309752
Polar Surface Area
53.46
Rotatable Bonds
3
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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