Molecule

ID:67040

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃
Molecular Mass
167.59564
Exact Mass
167.02502489
Charge
0
InChI
InChI=1S/C7H6ClN3/c1-5-4-11-3-2-9-6(8)7(11)10-5/h2-4H,1H3
InChIKey
ZZPUXAQVYFAAMQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cn2c(n1)c(Cl)ncc2
Isomeric Smiles
c12c(nccn1cc(n2)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.49680513
LogD (pH = 7.4)
0.49746066
Log P
0.497469
Molar Refractivity
44.2371
Polarizability
16.1614
Polar Surface Area
30.19
Rotatable Bonds
0
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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