Molecule

ID:63910

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃
Molecular Mass
181.62222
Exact Mass
181.04067495
Charge
0
InChI
InChI=1S/C8H8ClN3/c1-2-6-5-12-4-3-10-7(9)8(12)11-6/h3-5H,2H2,1H3
InChIKey
VLICETQWBPEXNS-UHFFFAOYSA-N
Canonic Smiles
CCc1cn2c(n1)c(Cl)ncc2
Isomeric Smiles
c12n(cc(n1)CC)ccnc2Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1450455
LogD (pH = 7.4)
1.1972936
Log P
1.1980048
Molar Refractivity
48.864
Polarizability
17.991728
Polar Surface Area
30.19
Rotatable Bonds
1
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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