Molecule

ID:89170

General Information
Structure
Molecular Formula
C₇H₅BrClNO₂
Molecular Mass
250.4771
Exact Mass
248.91921809
Charge
0
InChI
InChI=1S/C7H5BrClNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6/h2-3H,1H3
InChIKey
QBNSPYFGGCZDJG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncc(cc1Cl)Br
Isomeric Smiles
n1c(c(cc(c1)Br)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3176978
LogD (pH = 7.4)
2.317698
Log P
2.317698
Molar Refractivity
47.982
Polarizability
18.86627
Polar Surface Area
39.19
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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