Molecule

ID:42889

General Information
Structure
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c1-2-14-11-8-10(13)15-12(16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16)
InChIKey
NMSYTXBYOPLTHK-UHFFFAOYSA-N
Canonic Smiles
CCNc1cc(Cl)nc(n1)c1ccccc1
Isomeric Smiles
c1(nc(cc(n1)Cl)NCC)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7856119
LogD (pH = 7.4)
3.7883866
Log P
3.788422
Molar Refractivity
79.2554
Polarizability
25.564598
Polar Surface Area
37.81
Rotatable Bonds
3
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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