Molecule

ID:83299

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrN₅O₃
Molecular Mass
346.18044
Exact Mass
345.0436514
Charge
0
InChI
InChI=1S/C11H16N5O3.BrH/c17-15(18)11-2-1-10(19-11)3-16-7-12-4-13(8-16)6-14(5-12)9-16;/h1-2H,3-9H2;1H/q+1;/p-1
InChIKey
NWZXOZMCAFNASZ-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1ccc(o1)C[N+]12CN3CN(C2)CN(C1)C3.[Br-]
Isomeric Smiles
[N+]12(CN3CN(C1)CN(C2)C3)Cc1ccc(o1)[N+](=O)[O-].[Br-]
Calculated Properties
JChem
Acid pKa
16.77083
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.9562078
LogD (pH = 7.4)
-2.9562078
Log P
-2.9562078
Molar Refractivity
76.4905
Polarizability
25.895983
Polar Surface Area
68.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation