Molecule

ID:53718

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂
Molecular Mass
152.581
Exact Mass
152.01412585
Charge
0
InChI
InChI=1S/C7H5ClN2/c1-2-5-4-10-7(8)3-6(5)9/h1,3-4H,(H2,9,10)
InChIKey
GABAOHKTDADMOT-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Cl)ncc1C#C
Isomeric Smiles
c1c(c(C#C)cnc1Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.88759196
LogD (pH = 7.4)
0.9015238
Log P
0.90170455
Molar Refractivity
39.6399
Polarizability
15.082456
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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