Molecule

ID:62334

General Information
Structure
Molecular Formula
C₉H₁₅Cl₂N₃O
Molecular Mass
252.1409
Exact Mass
251.05921748
Charge
0
InChI
InChI=1S/C9H13N3O.2ClH/c1-7-11-3-2-8(12-7)9-6-10-4-5-13-9;;/h2-3,9-10H,4-6H2,1H3;2*1H
InChIKey
JJJOSUUXFPPFHH-UHFFFAOYSA-N
Canonic Smiles
Cc1nccc(n1)C1OCCNC1.Cl.Cl
Isomeric Smiles
n1c(C2OCCNC2)ccnc1C.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1110735
LogD (pH = 7.4)
-0.39769545
Log P
0.119978555
Molar Refractivity
48.8923
Polarizability
19.158695
Polar Surface Area
47.04
Rotatable Bonds
1
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