Molecule
ID:99596
General Information
Molecular Formula
C₇H₅BrFNO
Molecular Mass
218.0231032
Exact Mass
216.95385401
Charge
0
InChI
InChI=1S/C7H5BrFNO/c8-6-2-1-5(4-10-11)7(9)3-6/h1-4,11H
InChIKey
DHBUKMPUUDCJTH-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccc(cc1F)Br
Isomeric Smiles
N(=C\c1c(cc(cc1)Br)F)/O
Calculated Properties
JChem
Acid pKa
7.089648
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.595695
LogD (pH = 7.4)
2.1270385
Log P
2.6066825
Molar Refractivity
44.3029
Polarizability
16.285265
Polar Surface Area
32.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...