Molecule
ID:120593
General Information
Molecular Formula
C₁₇H₁₁BrN₂O
Molecular Mass
339.18604
Exact Mass
338.00547498
Charge
0
InChI
InChI=1S/C17H11BrN2O/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-20-15-9-10(19)7-8-16(15)21-17/h1-9H,19H2
InChIKey
XWSBTBHNERIRTD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc(o2)c1cccc2c1cccc2Br
Isomeric Smiles
c1(nc2c(o1)ccc(c2)N)c1c2c(c(Br)ccc2)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.273105
LogD (pH = 7.4)
4.2739286
Log P
4.273939
Molar Refractivity
96.5981
Polarizability
35.387787
Polar Surface Area
52.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...