Molecule

ID:34831

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClN₃O
Molecular Mass
159.57364
Exact Mass
159.01993951
Charge
0
InChI
InChI=1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
InChIKey
VFEYBTFCBZMBAU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)nc(n1)N
Isomeric Smiles
n1c(nc(cc1Cl)OC)N
Calculated Properties
JChem
Acid pKa
15.747762
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1595072
LogD (pH = 7.4)
1.1605898
Log P
1.1606036
Molar Refractivity
40.0115
Polarizability
14.249364
Polar Surface Area
61.03
Rotatable Bonds
1
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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