Molecule

ID:64168

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₂O
Molecular Mass
144.559
Exact Mass
144.00904047
Charge
0
InChI
InChI=1S/C5H5ClN2O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3
InChIKey
KLJGSQVYUGQOAW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)ncn1
Isomeric Smiles
n1c(cc(nc1)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3107357
LogD (pH = 7.4)
1.3107435
Log P
1.3107436
Molar Refractivity
35.3651
Polarizability
13.078285
Polar Surface Area
35.01
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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