Molecule

ID:21745

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-2-3-6-15-10-5-4-8(11(13)14)7-9(10)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
BVBNHQFKCXIFBR-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1Br)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OCCCC)Br)O
Calculated Properties
JChem
Acid pKa
4.229172
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2746925
LogD (pH = 7.4)
0.55241245
Log P
3.565809
Molar Refractivity
61.2738
Polarizability
23.578163
Polar Surface Area
46.53
Rotatable Bonds
5
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