Molecule

ID:114255

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-8-4-3-6(10-11-8)7-2-1-5-12-7/h1-5H
InChIKey
DASSMYGJZRFJMU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1ccco1
Isomeric Smiles
n1nc(ccc1c1occc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6933476
LogD (pH = 7.4)
1.6933476
Log P
1.6933476
Molar Refractivity
46.7856
Polarizability
18.32267
Polar Surface Area
38.92
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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