Molecule

ID:68581

General Information
Structure
Molecular Formula
C₇H₅BrClNO₂
Molecular Mass
250.4771
Exact Mass
248.91921809
Charge
0
InChI
InChI=1S/C7H5BrClNO2/c8-4-2-6(10)3(7(11)12)1-5(4)9/h1-2H,10H2,(H,11,12)
InChIKey
QLUCPCIKLHKGRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Cl)c(cc1N)Br
Isomeric Smiles
C(=O)(c1c(cc(c(c1)Cl)Br)N)O
Calculated Properties
JChem
Acid pKa
4.4949927
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.766644
LogD (pH = 7.4)
8.4117416E-4
Log P
2.8247
Molar Refractivity
50.4422
Polarizability
18.779676
Polar Surface Area
63.32
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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