Molecule

ID:121950

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₄O
Molecular Mass
212.63626
Exact Mass
212.04648861
Charge
0
InChI
InChI=1S/C8H9ClN4O/c1-13(2)5-3-4(9)7-8(6(5)10)12-14-11-7/h3H,10H2,1-2H3
InChIKey
UZRWNDUAEJYSCT-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc(Cl)c2c(c1N)non2)C
Isomeric Smiles
c12c(c(cc(c1N)N(C)C)Cl)non2
Calculated Properties
JChem
Acid pKa
15.45589
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2064286
LogD (pH = 7.4)
1.206431
Log P
1.206431
Molar Refractivity
56.0686
Polarizability
20.84992
Polar Surface Area
68.18
Rotatable Bonds
1
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