Molecule

ID:43622

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO
Molecular Mass
141.55506
Exact Mass
140.99814143
Charge
0
InChI
InChI=1S/C6H4ClNO/c7-5-1-2-6(4-9)8-3-5/h1-4H
InChIKey
YYLBDBOSXXSZQQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cn1)Cl
Isomeric Smiles
n1c(C=O)ccc(c1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7466105
LogD (pH = 7.4)
1.7466629
Log P
1.7466636
Molar Refractivity
34.9047
Polarizability
13.25588
Polar Surface Area
29.96
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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