Molecule

ID:64602

General Information
Structure
Molecular Formula
C₁₂H₁₆BrN₃O₄
Molecular Mass
346.17714
Exact Mass
345.03241801
Charge
0
InChI
InChI=1S/C12H16BrN3O4/c1-12(2,3)20-11(19)15-4-5-16-7(6-15)14-8(9(16)13)10(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKey
HBAHRFFATYWHKS-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCn2c(C1)nc(c2Br)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(nc2n(c1Br)CCN(C(=O)OC(C)(C)C)C2)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7187549
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.047033
LogD (pH = 7.4)
-2.1284864
Log P
0.7645955
Molar Refractivity
73.7996
Polarizability
28.551115
Polar Surface Area
84.66
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