Molecule
ID:80191
General Information
Molecular Formula
C₁₅H₁₄BrClN₄O₃
Molecular Mass
413.65366
Exact Mass
411.99378001
Charge
0
InChI
InChI=1S/C15H14BrClN4O3/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)7-8-24-10-5-3-9(17)4-6-10/h3-6H,7-8H2,1-2H3
InChIKey
YYVDFFXARRSGKS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCOc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7665157
LogD (pH = 7.4)
2.7665157
Log P
2.7665157
Molar Refractivity
92.813
Polarizability
34.882233
Polar Surface Area
67.67
Rotatable Bonds
4
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...