Molecule

ID:62860

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₃O
Molecular Mass
254.15678
Exact Mass
253.07486754
Charge
0
InChI
InChI=1S/C9H15N3O.2ClH/c1-7-5-11-12-8(7)9(2)6-10-3-4-13-9;;/h5,10H,3-4,6H2,1-2H3,(H,11,12);2*1H
InChIKey
ZXEQOJQCTYZSDV-UHFFFAOYSA-N
Canonic Smiles
CC1(OCCNC1)c1n[nH]cc1C.Cl.Cl
Isomeric Smiles
c1(n[nH]cc1C)C1(OCCNC1)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.566484
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4932861
LogD (pH = 7.4)
0.23238572
Log P
0.85689366
Molar Refractivity
51.0455
Polarizability
19.596558
Polar Surface Area
49.94
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