Molecule

ID:117403

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H8ClN3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4H,(H4,9,10,11)
InChIKey
DWLMIHRZURMFAQ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1cccc(c1)Cl
Isomeric Smiles
C(=N)(Nc1cc(Cl)ccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.8619028
LogD (pH = 7.4)
-0.7130899
Log P
1.5512835
Molar Refractivity
56.9966
Polarizability
17.045765
Polar Surface Area
61.9
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
No Data Available
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Molecule Details
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References
Bioactivity
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