Molecule

ID:134265

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₃O
Molecular Mass
254.15678
Exact Mass
253.07486754
Charge
0
InChI
InChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H
InChIKey
HBLPYIOKPJVFQW-UHFFFAOYSA-N
Canonic Smiles
CCN1CCc2c(CC1)nc(o2)N.Cl.Cl
Isomeric Smiles
CCN1CCc2c(oc(n2)N)CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.827789
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.2576988
LogD (pH = 7.4)
-1.942987
Log P
0.11833876
Molar Refractivity
51.7071
Polarizability
19.149645
Polar Surface Area
55.29
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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