Molecule

ID:62869

General Information
Structure
Molecular Formula
C₉H₁₇Cl₂N₃O₂
Molecular Mass
270.15618
Exact Mass
269.06978216
Charge
0
InChI
InChI=1S/C9H15N3O2.2ClH/c13-3-1-7-5-8(12-11-7)9-6-10-2-4-14-9;;/h5,9-10,13H,1-4,6H2,(H,11,12);2*1H
InChIKey
IWEKLEVEBKJFEX-UHFFFAOYSA-N
Canonic Smiles
OCCc1[nH]nc(c1)C1OCCNC1.Cl.Cl
Isomeric Smiles
n1c(cc([nH]1)CCO)C1OCCNC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.118026
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.098251
LogD (pH = 7.4)
-1.3951466
Log P
-0.8766825
Molar Refractivity
52.8498
Polarizability
20.241035
Polar Surface Area
70.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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