Molecule

ID:92120

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-13-5-2-3-7(9)6(4-5)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
InChIKey
NJRUOTORFKXSAI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(OC)ccc1Br
Isomeric Smiles
O=C(c1c(ccc(c1)OC)Br)NN
Calculated Properties
JChem
Acid pKa
12.690531
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.137747
LogD (pH = 7.4)
1.1384804
Log P
1.1384917
Molar Refractivity
53.7065
Polarizability
20.044344
Polar Surface Area
64.35
Rotatable Bonds
2
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