Molecule

ID:74649

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₄
Molecular Mass
180.95372
Exact Mass
181.05463814
Charge
0
InChI
InChI=1S/C7H8BNO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,9H2,(H,10,11)
InChIKey
VVQAAMZMJNXCOP-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1)C(=O)O)B(O)O
Isomeric Smiles
Nc1cc(cc(c1)C(=O)O)B(O)O
Calculated Properties
JChem
Acid pKa
4.660937
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.5283349
LogD (pH = 7.4)
-2.3406758
Log P
0.3725
Molar Refractivity
42.5601
Polarizability
17.070448
Polar Surface Area
103.78
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
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References
Bioactivity
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