Molecule

ID:40107

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃
Molecular Mass
205.64362
Exact Mass
205.04067495
Charge
0
InChI
InChI=1S/C10H8ClN3/c1-7-6-9(11)14-10(13-7)8-4-2-3-5-12-8/h2-6H,1H3
InChIKey
QXTIZJZQBKJJCB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Cl)nc(n1)c1ccccn1
Isomeric Smiles
c1(nc(cc(n1)C)Cl)c1ncccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.609669
LogD (pH = 7.4)
2.6097233
Log P
2.609724
Molar Refractivity
66.0621
Polarizability
21.62252
Polar Surface Area
38.67
Rotatable Bonds
1
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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