Molecule

ID:50728

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrClNO
Molecular Mass
258.4991
Exact Mass
256.92430347
Charge
0
InChI
InChI=1S/C9H5BrClNO/c10-5-1-2-8-6(3-5)7(4-13)9(11)12-8/h1-4,12H
InChIKey
FZBYTBFQYOWVCS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)[nH]c2c1cc(Br)cc2
Isomeric Smiles
c1(c([nH]c2c1cc(cc2)Br)Cl)C=O
Calculated Properties
JChem
Acid pKa
10.806207
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8723161
LogD (pH = 7.4)
2.8721685
Log P
2.872318
Molar Refractivity
56.1572
Polarizability
22.131042
Polar Surface Area
32.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation