Molecule

ID:115409

General Information
Structure
Molecular Formula
C₁₀H₁₀BrN₃O₃
Molecular Mass
300.1087
Exact Mass
298.9905532
Charge
0
InChI
InChI=1S/C10H10BrN3O3/c1-3-17-7-5(11)4-12-8-6(7)9(15)13-10(16)14(8)2/h4H,3H2,1-2H3,(H,13,15,16)
InChIKey
LVHMVJMRBMOABA-UHFFFAOYSA-N
Canonic Smiles
CCOc1c(Br)cnc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12n(c(=O)[nH]c(=O)c1c(c(cn2)Br)OCC)C
Calculated Properties
JChem
Acid pKa
8.782012
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.95544547
LogD (pH = 7.4)
0.93823636
Log P
0.95568806
Molar Refractivity
63.8832
Polarizability
23.893978
Polar Surface Area
71.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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