Molecule

ID:42643

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₃NO₂
Molecular Mass
254.49774
Exact Mass
252.94641148
Charge
0
InChI
InChI=1S/C8H6Cl3NO2/c1-4(13)5-2-6(12-3-5)7(14)8(9,10)11/h2-3,12H,1H3
InChIKey
OEXMOGNTZJXVPZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)C(=O)C
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)C
Calculated Properties
JChem
Acid pKa
10.303723
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8408079
LogD (pH = 7.4)
1.8402929
Log P
1.8408145
Molar Refractivity
57.0145
Polarizability
21.280903
Polar Surface Area
49.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation