Molecule

ID:14738

General Information
Structure
Molecular Formula
C₉H₁₃Cl₂N₃
Molecular Mass
234.12562
Exact Mass
233.04865279
Charge
0
InChI
InChI=1S/C9H11N3.2ClH/c1-6-11-8-5-7(10)3-4-9(8)12(6)2;;/h3-5H,10H2,1-2H3;2*1H
InChIKey
FFZFDNDRQGVKJN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc(n2C)C.Cl.Cl
Isomeric Smiles
c12c(n(c(n1)C)C)ccc(c2)N.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.58707523
LogD (pH = 7.4)
0.3351536
Log P
0.77731884
Molar Refractivity
49.0063
Polarizability
19.328016
Polar Surface Area
43.84
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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