Molecule

ID:38245

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅Cl₂N₃
Molecular Mass
224.1308
Exact Mass
223.06430286
Charge
0
InChI
InChI=1S/C8H13N3.2ClH/c1-2-7(6-9-4-1)8-3-5-10-11-8;;/h3,5,7,9H,1-2,4,6H2,(H,10,11);2*1H
InChIKey
DIDJOGZJCKOBSG-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)c1ccn[nH]1.Cl.Cl
Isomeric Smiles
c1([nH]ncc1)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.399716
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.9428205
LogD (pH = 7.4)
-2.1117287
Log P
0.26609883
Molar Refractivity
45.0221
Polarizability
17.059227
Polar Surface Area
40.71
Rotatable Bonds
1
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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