Molecule

ID:62880

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₃O
Molecular Mass
254.15678
Exact Mass
253.07486754
Charge
0
InChI
InChI=1S/C9H15N3O.2ClH/c13-6-7-5-9(12-11-7)8-3-1-2-4-10-8;;/h5,8,10,13H,1-4,6H2,(H,11,12);2*1H
InChIKey
QJIWOELGGYGLFD-UHFFFAOYSA-N
Canonic Smiles
OCc1[nH]nc(c1)C1CCCCN1.Cl.Cl
Isomeric Smiles
n1c(cc([nH]1)CO)C1NCCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.363912
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.5521913
LogD (pH = 7.4)
-0.83887756
Log P
0.1322243
Molar Refractivity
51.0519
Polarizability
19.598131
Polar Surface Area
60.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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