Molecule

ID:35698

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrClNO
Molecular Mass
290.58402
Exact Mass
288.98690372
Charge
0
InChI
InChI=1S/C11H13BrClNO/c1-3-8(12)11(15)14-10-6-4-5-9(13)7(10)2/h4-6,8H,3H2,1-2H3,(H,14,15)
InChIKey
ULVZKBBHUYBRTD-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=O)C(CC)Br)cccc1Cl
Isomeric Smiles
N(C(=O)C(Br)CC)c1c(c(Cl)ccc1)C
Calculated Properties
JChem
Acid pKa
13.399043
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.142548
LogD (pH = 7.4)
4.1425476
Log P
4.142548
Molar Refractivity
67.5216
Polarizability
25.284061
Polar Surface Area
29.1
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