Molecule

ID:10811

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃
Molecular Mass
234.12562
Exact Mass
233.04865279
Charge
0
InChI
InChI=1S/C9H11N3.2ClH/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;;/h2-5H,6,10H2,1H3;2*1H
InChIKey
ALAGFOHTHUCTDU-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c(n1C)cccc2.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cccc2)C)CN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7784152
LogD (pH = 7.4)
-0.089697555
Log P
0.68211496
Molar Refractivity
47.6656
Polarizability
19.822851
Polar Surface Area
43.84
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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