Molecule

ID:84301

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₂
Molecular Mass
169.56516
Exact Mass
168.99305605
Charge
0
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
InChIKey
SJAPSPJRTQCDNO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)onc2O
Isomeric Smiles
n1c(c2ccc(cc2o1)Cl)O
Calculated Properties
JChem
Acid pKa
5.8482585
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0974529
LogD (pH = 7.4)
1.0392351
Log P
2.251606
Molar Refractivity
40.9269
Polarizability
16.335884
Polar Surface Area
46.26
Rotatable Bonds
0
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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