Molecule

ID:114802

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₄O
Molecular Mass
228.67872
Exact Mass
228.07778874
Charge
0
InChI
InChI=1S/C9H13ClN4O/c10-8-7(11)9(14-5-13-8)12-4-6-2-1-3-15-6/h5-6H,1-4,11H2,(H,12,13,14)
InChIKey
FJWYYWXQIMXJRI-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1N)NCC1CCCO1
Isomeric Smiles
c1(c(ncnc1Cl)NCC1OCCC1)N
Calculated Properties
JChem
Acid pKa
19.008713
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5293033
LogD (pH = 7.4)
0.53083646
Log P
0.530856
Molar Refractivity
62.0508
Polarizability
22.005753
Polar Surface Area
73.06
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