Molecule

ID:61906

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-3-5(8)10-6(4)9/h2-3H,1H3,(H2,9,10)
InChIKey
JEIXBBIBJBCFBI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1N)Cl
Isomeric Smiles
c1(c(nc(cc1)Cl)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.2893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9987723
LogD (pH = 7.4)
1.9988034
Log P
1.9988037
Molar Refractivity
46.8064
Polarizability
17.03115
Polar Surface Area
65.21
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