Molecule

ID:13520

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClN₃O
Molecular Mass
159.57364
Exact Mass
159.01993951
Charge
0
InChI
InChI=1S/C5H6ClN3O/c1-10-5-3(7)4(6)8-2-9-5/h2H,7H2,1H3
InChIKey
SDMMBMBLFCTDIJ-UHFFFAOYSA-N
Canonic Smiles
COc1ncnc(c1N)Cl
Isomeric Smiles
c1(c(ncnc1OC)Cl)N
Calculated Properties
JChem
Acid pKa
18.54465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.48181036
LogD (pH = 7.4)
0.4818175
Log P
0.48181763
Molar Refractivity
40.0655
Polarizability
14.254861
Polar Surface Area
61.03
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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