Molecule

ID:88952

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₂
Molecular Mass
243.09714
Exact Mass
241.99424159
Charge
0
InChI
InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
InChIKey
AKVOQXBQLXOEEF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)Br)(C)C
Isomeric Smiles
Brc1ccc(cc1)C(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.392566
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3840662
LogD (pH = 7.4)
0.07396462
Log P
3.4787474
Molar Refractivity
54.0639
Polarizability
21.032925
Polar Surface Area
37.3
Rotatable Bonds
2
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