Molecule

ID:27557

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₂
Molecular Mass
181.57586
Exact Mass
180.99305605
Charge
0
InChI
InChI=1S/C8H4ClNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
InChIKey
MPLXQMMMGDYXIT-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1=O)cccc2Cl
Isomeric Smiles
N1C(=O)C(=O)c2c1c(Cl)ccc2
Calculated Properties
JChem
Acid pKa
8.384188
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2050498
LogD (pH = 7.4)
2.1649723
Log P
2.2055883
Molar Refractivity
45.2798
Polarizability
16.490795
Polar Surface Area
46.17
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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