Molecule

ID:51032

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrClNO₃
Molecular Mass
296.54554
Exact Mass
294.9610829
Charge
0
InChI
InChI=1S/C9H10BrNO3.ClH/c1-13-8-6(9(12)14-2)3-5(10)4-7(8)11;/h3-4H,11H2,1-2H3;1H
InChIKey
LYFCMWULLJNYAY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1OC)N.Cl
Isomeric Smiles
c1(c(c(cc(c1)Br)N)OC)C(=O)OC.Cl
Calculated Properties
JChem
Acid pKa
19.963043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7585801
LogD (pH = 7.4)
1.7588744
Log P
1.7588782
Molar Refractivity
56.8697
Polarizability
21.36639
Polar Surface Area
61.55
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