Molecule

ID:62461

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉Cl₂N₃O
Molecular Mass
258.10396
Exact Mass
257.01226728
Charge
0
InChI
InChI=1S/C10H8ClN3O.ClH/c1-7(15)9-10(11)14(13-12-9)8-5-3-2-4-6-8;/h2-6H,1H3;1H
InChIKey
DOHMMCVABAJXSN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nnn(c1Cl)c1ccccc1.Cl
Isomeric Smiles
c1(n(nnc1C(=O)C)c1ccccc1)Cl.Cl
Calculated Properties
JChem
Acid pKa
13.518643
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9407417
LogD (pH = 7.4)
1.9407413
Log P
1.9407417
Molar Refractivity
57.6134
Polarizability
22.227983
Polar Surface Area
47.78
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