Molecule

ID:30435

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H15N3O.2ClH/c1-14-10-5-4-8(12)7-9(10)13-11(14)3-2-6-15;;/h4-5,7,15H,2-3,6,12H2,1H3;2*1H
InChIKey
SDSAGCCUJUFNIK-UHFFFAOYSA-N
Canonic Smiles
OCCCc1nc2c(n1C)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)C)CCCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.95817
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.850977
LogD (pH = 7.4)
0.13745406
Log P
0.48574474
Molar Refractivity
60.1629
Polarizability
23.606398
Polar Surface Area
64.07
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