Molecule

ID:67780

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClNO
Molecular Mass
129.54436
Exact Mass
128.99814143
Charge
0
InChI
InChI=1S/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H
InChIKey
TUIDQYRZDZRHPQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cncc(c1)Cl
Isomeric Smiles
c1c(cc(cn1)Cl)O
Calculated Properties
JChem
Acid pKa
7.973968
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0515925
LogD (pH = 7.4)
0.95560676
Log P
1.0560527
Molar Refractivity
30.6868
Polarizability
11.969447
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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