Molecule
ID:84390
General Information
Molecular Formula
C₁₂H₁₆BrCl₂N₅
Molecular Mass
381.09894
Exact Mass
378.9966129
Charge
0
InChI
InChI=1S/C12H16Cl2N5.BrH/c13-11-1-10(2-12(14)15-11)3-19-7-16-4-17(8-19)6-18(5-16)9-19;/h1-2H,3-9H2;1H/q+1;/p-1
InChIKey
XGEVRRGHHRPQSB-UHFFFAOYSA-M
Canonic Smiles
Clc1cc(cc(n1)Cl)C[N+]12CN3CN(C2)CN(C1)C3.[Br-]
Isomeric Smiles
[N+]12(CN3CN(C1)CN(C2)C3)Cc1cc(nc(c1)Cl)Cl.[Br-]
Calculated Properties
JChem
Acid pKa
16.97978
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6149584
LogD (pH = 7.4)
-1.6149584
Log P
-1.6149584
Molar Refractivity
87.0969
Polarizability
30.07331
Polar Surface Area
22.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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...