Molecule
ID:65830
General Information
Molecular Formula
C₁₈H₁₂BrNO₃
Molecular Mass
370.19678
Exact Mass
369.00005525
Charge
0
InChI
InChI=1S/C18H12BrNO3/c19-12-7-5-11(6-8-12)18(9-13(21)10-18)20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8H,9-10H2
InChIKey
GSLJDPZJCAZEKA-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C1)(c1ccc(cc1)Br)N1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1c(ccc(c1)C1(N2C(=O)c3c(C2=O)cccc3)CC(=O)C1)Br
Calculated Properties
JChem
Acid pKa
18.106358
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.376824
LogD (pH = 7.4)
3.376824
Log P
3.376824
Molar Refractivity
88.4821
Polarizability
33.25708
Polar Surface Area
54.45
Rotatable Bonds
2
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...