Molecule

ID:87731

General Information
Structure
MolImage
Molecular Formula
C₇H₉BN₂O₃
Molecular Mass
179.96896
Exact Mass
180.07062256
Charge
0
InChI
InChI=1S/C7H9BN2O3/c9-10-7(11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H,9H2,(H,10,11)
InChIKey
NKQNSAXAGLKZBP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NN)(O)O
Calculated Properties
JChem
Acid pKa
8.602766
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.2769244
LogD (pH = 7.4)
0.25182024
Log P
0.2781
Molar Refractivity
44.166
Polarizability
17.821966
Polar Surface Area
95.58
Rotatable Bonds
2
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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