Molecule

ID:117155

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₂O
Molecular Mass
144.559
Exact Mass
144.00904047
Charge
0
InChI
InChI=1S/C5H5ClN2O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3
InChIKey
CTMIYYREUVYVEL-UHFFFAOYSA-N
Canonic Smiles
COc1cncnc1Cl
Isomeric Smiles
c1(c(OC)cncn1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.716257
LogD (pH = 7.4)
0.7162857
Log P
0.71628606
Molar Refractivity
35.0516
Polarizability
13.094421
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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