Molecule

ID:79931

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₄
Molecular Mass
272.05224
Exact Mass
270.94801968
Charge
0
InChI
InChI=1S/C9H6BrNO4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-5H,(H,12,13)
InChIKey
XKZDUCREGROOCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C(/c1ccc(cc1)[N+](=O)[O-])\Br
Isomeric Smiles
[N+](=O)(c1ccc(cc1)/C(=C/C(=O)O)/Br)[O-]
Calculated Properties
JChem
Acid pKa
2.5427618
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.45983332
LogD (pH = 7.4)
-1.1146796
Log P
2.3948414
Molar Refractivity
57.9188
Polarizability
21.060648
Polar Surface Area
83.12
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