Molecule
ID:45128
General Information
Molecular Formula
C₁₈H₁₅BrN₂O₄
Molecular Mass
403.2267
Exact Mass
402.02151897
Charge
0
InChI
InChI=1S/C18H15BrN2O4/c1-2-25-18(24)14-15(22)13-8-12(19)9-20-16(13)21(17(14)23)10-11-6-4-3-5-7-11/h3-9,22H,2,10H2,1H3
InChIKey
UOVURXKDFKMEGR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cc(Br)cnc2n(c1=O)Cc1ccccc1
Isomeric Smiles
n1(c(=O)c(c(c2c1ncc(c2)Br)O)C(=O)OCC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.3086805
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6920681
LogD (pH = 7.4)
0.26055226
Log P
2.9009507
Molar Refractivity
96.2714
Polarizability
36.446835
Polar Surface Area
79.73
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...