Molecule

ID:26014

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrO₂
Molecular Mass
271.1503
Exact Mass
270.02554172
Charge
0
InChI
InChI=1S/C12H15BrO2/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
InChIKey
NKBXANRVXQBCDL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1OCCC(C)C
Isomeric Smiles
c1(c(ccc(c1)Br)OCCC(C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9077477
LogD (pH = 7.4)
3.9077477
Log P
3.9077477
Molar Refractivity
65.1502
Polarizability
24.87493
Polar Surface Area
26.3
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