Molecule

ID:16788

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃
Molecular Mass
183.6381
Exact Mass
183.05632502
Charge
0
InChI
InChI=1S/C8H10ClN3/c1-3-4-6-5(2)11-8(10)12-7(6)9/h3H,1,4H2,2H3,(H2,10,11,12)
InChIKey
YNTBOVDPQBPDRF-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(C)nc(nc1Cl)N
Isomeric Smiles
c1(c(nc(nc1Cl)N)C)CC=C
Calculated Properties
JChem
Acid pKa
16.33475
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9403969
LogD (pH = 7.4)
1.9535874
Log P
1.9537582
Molar Refractivity
52.1136
Polarizability
18.673843
Polar Surface Area
51.8
Rotatable Bonds
2
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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