Molecule

ID:124689

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₂
Molecular Mass
181.57586
Exact Mass
180.99305605
Charge
0
InChI
InChI=1S/C8H4ClNO2/c9-8(12)6-3-1-2-4-7(6)10-5-11/h1-4H
InChIKey
UQAVHAAUPQEYLH-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccccc1C(=O)Cl
Isomeric Smiles
c1(C(=O)Cl)c(N=C=O)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.073714
LogD (pH = 7.4)
2.073714
Log P
2.073714
Molar Refractivity
46.2447
Polarizability
16.467663
Polar Surface Area
46.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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