Molecule

ID:86053

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄O₂
Molecular Mass
240.64636
Exact Mass
240.04140323
Charge
0
InChI
InChI=1S/C9H9ClN4O2/c1-3-4-12-8-6(10)13-5(7(11)14-8)9(15)16-2/h1H,4H2,2H3,(H3,11,12,14)
InChIKey
URPDFRRWOZWYHS-UHFFFAOYSA-N
Canonic Smiles
C#CCNc1nc(N)c(nc1Cl)C(=O)OC
Isomeric Smiles
n1c(c(nc(c1Cl)NCC#C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
13.409913
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2622824
LogD (pH = 7.4)
1.2622998
Log P
1.2623004
Molar Refractivity
62.365
Polarizability
21.768658
Polar Surface Area
90.13
Rotatable Bonds
4
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