Molecule

ID:72012

General Information
Structure
MolImage
Molecular Formula
C₇H₉Cl₃N₂O
Molecular Mass
243.51816
Exact Mass
241.97804596
Charge
0
InChI
InChI=1S/C7H9Cl3N2O/c1-2-12-4-5(3-11-12)6(13)7(8,9)10/h3-4,6,13H,2H2,1H3
InChIKey
RTSAZLRUGDHKFO-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1)C(C(Cl)(Cl)Cl)O
Isomeric Smiles
n1(cc(cn1)C(C(Cl)(Cl)Cl)O)CC
Calculated Properties
JChem
Acid pKa
11.515325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6254318
LogD (pH = 7.4)
1.6254532
Log P
1.6254872
Molar Refractivity
66.1506
Polarizability
20.771158
Polar Surface Area
38.05
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