Molecule

ID:31233

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-14-8-4-2-3-7(5-8)9-6-10(11)13-12-9;/h2-6H,1H3,(H3,11,12,13);1H
InChIKey
IXRIPOUUDUXBOP-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1n[nH]c(c1)N.Cl
Isomeric Smiles
c1c(n[nH]c1N)c1cc(OC)ccc1.Cl
Calculated Properties
JChem
Acid pKa
14.24964
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4088774
LogD (pH = 7.4)
1.4131446
Log P
1.4131993
Molar Refractivity
54.9265
Polarizability
21.745295
Polar Surface Area
63.93
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