Molecule

ID:21656

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrClN₂O₂
Molecular Mass
279.51832
Exact Mass
277.94576719
Charge
0
InChI
InChI=1S/C8H8BrClN2O2/c9-5-1-2-7(6(10)3-5)14-4-8(13)12-11/h1-3H,4,11H2,(H,12,13)
InChIKey
HDFWXVTXLGVPLV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(cc1Cl)Br
Isomeric Smiles
C(=O)(NN)COc1c(cc(cc1)Br)Cl
Calculated Properties
JChem
Acid pKa
10.569805
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5615
LogD (pH = 7.4)
1.5623467
Log P
1.5629369
Molar Refractivity
57.3397
Polarizability
22.24051
Polar Surface Area
64.35
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