Molecule

ID:75776

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₂N
Molecular Mass
176.04318
Exact Mass
174.99555459
Charge
0
InChI
InChI=1S/C7H7Cl2N/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,10H2,1H3
InChIKey
AYVZXDFCFQSWJD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1N)Cl)C
Isomeric Smiles
Nc1c(ccc(c1Cl)C)Cl
Calculated Properties
JChem
Acid pKa
18.073015
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8657742
LogD (pH = 7.4)
2.86583
Log P
2.8658307
Molar Refractivity
45.4092
Polarizability
16.997608
Polar Surface Area
26.02
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
References
Bioactivity
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