Molecule

ID:44069

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrN₃O
Molecular Mass
296.16306
Exact Mass
295.03202408
Charge
0
InChI
InChI=1S/C12H14BrN3O/c1-8-12(9(2)17)14-15-16(8)7-10-3-5-11(13)6-4-10/h3-6,9,17H,7H2,1-2H3
InChIKey
PTJSJEOLQXHRLM-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnn(c1C)Cc1ccc(cc1)Br)O
Isomeric Smiles
c1(nnn(c1C)Cc1ccc(Br)cc1)C(O)C
Calculated Properties
JChem
Acid pKa
13.842608
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5959013
LogD (pH = 7.4)
2.5959034
Log P
2.5959034
Molar Refractivity
81.4911
Polarizability
26.493156
Polar Surface Area
50.94
Rotatable Bonds
3
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