Molecule

ID:87542

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN
Molecular Mass
127.57154
Exact Mass
127.01887688
Charge
0
InChI
InChI=1S/C6H6ClN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2
InChIKey
CNQCWYFDIQSALX-UHFFFAOYSA-N
Canonic Smiles
ClCc1cccnc1
Isomeric Smiles
n1cc(ccc1)CCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.2702651
LogD (pH = 7.4)
1.3418015
Log P
1.3428155
Molar Refractivity
33.768
Polarizability
13.08568
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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