Molecule

ID:14739

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃O
Molecular Mass
250.12502
Exact Mass
249.04356741
Charge
0
InChI
InChI=1S/C9H11N3O.2ClH/c1-12-8-3-2-6(10)4-7(8)11-9(12)5-13;;/h2-4,13H,5,10H2,1H3;2*1H
InChIKey
SAOJMXXXLPVZMD-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1C)ccc(c2)N.Cl.Cl
Isomeric Smiles
c12c(n(c(n1)CO)C)ccc(c2)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.998192
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.70457304
LogD (pH = 7.4)
-0.062294375
Log P
-0.039929204
Molar Refractivity
50.7085
Polarizability
19.996115
Polar Surface Area
64.07
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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