Molecule

ID:23964

General Information
Structure
Molecular Formula
C₉H₁₃Cl₂N₃O
Molecular Mass
250.12502
Exact Mass
249.04356741
Charge
0
InChI
InChI=1S/C9H11N3O.2ClH/c10-7-1-2-9-8(5-7)11-6-12(9)3-4-13;;/h1-2,5-6,13H,3-4,10H2;2*1H
InChIKey
BATCBWCRXZRZIG-UHFFFAOYSA-N
Canonic Smiles
OCCn1cnc2c1ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c2c(n(c1)CCO)ccc(c2)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.456704
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9066633
LogD (pH = 7.4)
-0.18911773
Log P
-0.035847902
Molar Refractivity
50.8579
Polarizability
19.998686
Polar Surface Area
64.07
Rotatable Bonds
2
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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