Molecule

ID:84700

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO
Molecular Mass
278.14448
Exact Mass
277.01022601
Charge
0
InChI
InChI=1S/C13H12BrNO/c1-15-10-5-3-2-4-8(10)12-11(15)7-6-9(14)13(12)16/h2-5,9H,6-7H2,1H3
InChIKey
KDHMEONTWSIORU-UHFFFAOYSA-N
Canonic Smiles
BrC1CCc2c(C1=O)c1ccccc1n2C
Isomeric Smiles
n1(c2c(c3ccccc13)C(=O)C(CC2)Br)C
Calculated Properties
JChem
Acid pKa
15.373915
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0366776
LogD (pH = 7.4)
3.0366776
Log P
3.0366776
Molar Refractivity
67.8681
Polarizability
26.583881
Polar Surface Area
22.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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