Molecule

ID:14522

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO
Molecular Mass
278.14448
Exact Mass
277.01022601
Charge
0
InChI
InChI=1S/C13H12BrNO/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h5-7H,1-4H2,(H,15,16)
InChIKey
CYNGWEJDWSSTDH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)c1c([nH]2)CCCC1
Isomeric Smiles
c12c([nH]c3c(c1=O)CCCC3)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
11.808188
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8196707
LogD (pH = 7.4)
3.8196547
Log P
3.819671
Molar Refractivity
70.1405
Polarizability
25.462378
Polar Surface Area
29.1
Rotatable Bonds
0
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