Molecule

ID:12419

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)4-7(5)9(12)13/h2-4,10-11H,1H3
InChIKey
OASVXBRTNVFKFS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)[N+](=O)[O-])C)O
Isomeric Smiles
c1c(c(cc(c1)B(O)O)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
8.529064
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0601962
LogD (pH = 7.4)
2.0296407
Log P
2.0606
Molar Refractivity
41.9652
Polarizability
17.219099
Polar Surface Area
83.6
Rotatable Bonds
2
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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