Molecule

ID:68787

General Information
Structure
MolImage
Molecular Formula
C₅H₇BClNO₃
Molecular Mass
175.37798
Exact Mass
175.02075117
Charge
0
InChI
InChI=1S/C5H5BClNO2.H2O/c7-5-3-8-2-1-4(5)6(9)10;/h1-3,9-10H;1H2
InChIKey
FRQBKPHRQRPPDJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccncc1Cl)O.O
Isomeric Smiles
c1c(c(ccn1)B(O)O)Cl.O
Calculated Properties
JChem
Acid pKa
8.228224
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.845081
LogD (pH = 7.4)
0.7860549
Log P
0.8459
Molar Refractivity
33.2514
Polarizability
14.58597
Polar Surface Area
53.35
Rotatable Bonds
1
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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