Molecule
ID:48301
General Information
Molecular Formula
C₁₀H₁₂BrN₃O
Molecular Mass
270.12578
Exact Mass
269.01637402
Charge
0
InChI
InChI=1S/C10H12BrN3O/c1-7-4-9(13-5-8(7)11)14-3-2-12-10(15)6-14/h4-5H,2-3,6H2,1H3,(H,12,15)
InChIKey
LOZWPOBNWQUWSA-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ncc(c(c1)C)Br
Isomeric Smiles
c1(N2CC(=O)NCC2)ncc(c(c1)C)Br
Calculated Properties
JChem
Acid pKa
12.965368
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1830055
LogD (pH = 7.4)
1.4583553
Log P
1.4634407
Molar Refractivity
62.1417
Polarizability
23.075348
Polar Surface Area
45.23
Rotatable Bonds
1
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...