Molecule

ID:59269

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c1-2-11-6(10)5-4(7)3-8-9-5/h3H,2H2,1H3,(H,8,9)
InChIKey
YTIXVTQCUMGIBZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n[nH]cc1Br
Isomeric Smiles
c1(c(c[nH]n1)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.303163
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3190901
LogD (pH = 7.4)
0.96165454
Log P
1.3264685
Molar Refractivity
44.0196
Polarizability
16.502573
Polar Surface Area
54.98
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