Molecule

ID:79008

General Information
Structure
Molecular Formula
C₁₂H₁₀ClN₃
Molecular Mass
231.6809
Exact Mass
231.05632502
Charge
0
InChI
InChI=1S/C12H10ClN3/c13-11-8-10(6-7-12(11)14)16-15-9-4-2-1-3-5-9/h1-8H,14H2
InChIKey
HUPIUXCRWNHLFL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1Cl)/N=N/c1ccccc1
Isomeric Smiles
N(=N\c1ccccc1)/c1ccc(c(c1)Cl)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1541767
LogD (pH = 7.4)
4.1542573
Log P
4.1542583
Molar Refractivity
69.8822
Polarizability
24.569916
Polar Surface Area
50.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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