Molecule

ID:66578

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₄O₂
Molecular Mass
343.21956
Exact Mass
342.06913787
Charge
0
InChI
InChI=1S/C13H19BrN4O2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11/h8-9H,4-7H2,1-3H3
InChIKey
UKCBGXCNXOKVTF-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncc(cn1)Br)OC(C)(C)C
Isomeric Smiles
N1(CCN(CC1)c1ncc(cn1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3523934
LogD (pH = 7.4)
2.3525803
Log P
2.3525827
Molar Refractivity
80.4702
Polarizability
30.350908
Polar Surface Area
58.56
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