Molecule

ID:75818

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₄
Molecular Mass
180.95372
Exact Mass
181.05463814
Charge
0
InChI
InChI=1S/C7H8BNO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,10-11H,1H3
InChIKey
AYHIVXNOPOXRIZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])B(O)O
Isomeric Smiles
B(c1c(cc(cc1)C)[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
7.926856
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0589867
LogD (pH = 7.4)
1.9480075
Log P
2.0606
Molar Refractivity
41.9652
Polarizability
17.220814
Polar Surface Area
83.6
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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