Molecule

ID:55459

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃
Molecular Mass
234.12562
Exact Mass
233.04865279
Charge
0
InChI
InChI=1S/C9H11N3.2ClH/c1-7(10)8-6-12-5-3-2-4-9(12)11-8;;/h2-7H,10H2,1H3;2*1H
InChIKey
ZIRCCCYAELHTMM-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2n(c1)cccc2)N.Cl.Cl
Isomeric Smiles
c12n(cccc1)cc(n2)C(C)N.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.3343873
LogD (pH = 7.4)
-0.89839077
Log P
0.535554
Molar Refractivity
48.3815
Polarizability
18.496305
Polar Surface Area
43.32
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
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References
Bioactivity
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