Molecule

ID:113972

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂
Molecular Mass
166.60758
Exact Mass
166.02977591
Charge
0
InChI
InChI=1S/C8H7ClN2/c1-5-7(3-10)4-11-6(2)8(5)9/h4H,1-2H3
InChIKey
HCBKBKLCCUVNOA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1C)Cl)C
Isomeric Smiles
c1(c(c(C#N)cnc1C)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8604579
LogD (pH = 7.4)
1.8605052
Log P
1.8605058
Molar Refractivity
44.0602
Polarizability
16.685276
Polar Surface Area
36.68
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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