Molecule

ID:48612

General Information
Structure
Molecular Formula
C₁₂H₁₄ClN₅
Molecular Mass
263.72606
Exact Mass
263.09377315
Charge
0
InChI
InChI=1S/C12H14ClN5/c1-2-18(8-9-6-4-3-5-7-9)12-16-10(13)15-11(14)17-12/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
InChIKey
GMLMXPIQRGZABF-UHFFFAOYSA-N
Canonic Smiles
CCN(c1nc(N)nc(n1)Cl)Cc1ccccc1
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N(Cc1ccccc1)CC
Calculated Properties
JChem
Acid pKa
15.515353
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4801724
LogD (pH = 7.4)
3.482227
Log P
3.4822533
Molar Refractivity
76.4024
Polarizability
27.059925
Polar Surface Area
67.93
Rotatable Bonds
4
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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