Molecule

ID:16077

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-3-10(12)11(13)8-4-6-9(14-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKey
NYVCAOCEVSDWOB-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)c1ccc(cc1)OC)Br
Isomeric Smiles
C(=O)(c1ccc(cc1)OC)C(Br)CC
Calculated Properties
JChem
Acid pKa
16.74437
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.187348
LogD (pH = 7.4)
3.187348
Log P
3.187348
Molar Refractivity
59.6786
Polarizability
22.964108
Polar Surface Area
26.3
Rotatable Bonds
4
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