Molecule

ID:6812

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂
Molecular Mass
166.60758
Exact Mass
166.02977591
Charge
0
InChI
InChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
InChIKey
NDTNVCCDQAOBSZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C)c(c(c1)Cl)N
Isomeric Smiles
c1(c(c(cc(C#N)c1)C)N)Cl
Calculated Properties
JChem
Acid pKa
18.638218
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1178806
LogD (pH = 7.4)
2.117882
Log P
2.117882
Molar Refractivity
46.326
Polarizability
16.938278
Polar Surface Area
49.81
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
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Molecule Details
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References
Bioactivity
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