Molecule

ID:31707

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₅O₂
Molecular Mass
241.63442
Exact Mass
241.0366522
Charge
0
InChI
InChI=1S/C8H7N5O2.ClH/c14-7(15)5-13-11-8(10-12-13)6-2-1-3-9-4-6;/h1-4H,5H2,(H,14,15);1H
InChIKey
QLSMTOXBBQNMBV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1cccnc1.Cl
Isomeric Smiles
c1(nn(nn1)CC(=O)O)c1cnccc1.Cl
Calculated Properties
JChem
Acid pKa
3.1236188
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.6712781
LogD (pH = 7.4)
-2.9830756
Log P
-0.22422297
Molar Refractivity
72.5639
Polarizability
19.056782
Polar Surface Area
93.79
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