Molecule

ID:70901

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN
Molecular Mass
127.57154
Exact Mass
127.01887688
Charge
0
InChI
InChI=1S/C6H6ClN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
InChIKey
VXLYOURCUVQYLN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)C
Isomeric Smiles
c1(ccc(cn1)C)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0931697
LogD (pH = 7.4)
2.093216
Log P
2.0932167
Molar Refractivity
34.8084
Polarizability
13.119637
Polar Surface Area
12.89
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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