Molecule

ID:37145

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O
Molecular Mass
173.60022
Exact Mass
173.03558957
Charge
0
InChI
InChI=1S/C6H8ClN3O/c7-5-1-2-6(10-9-5)8-3-4-11/h1-2,11H,3-4H2,(H,8,10)
InChIKey
OCSNMMYFHUBJGA-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ccc(nn1)Cl
Isomeric Smiles
n1nc(Cl)ccc1NCCO
Calculated Properties
JChem
Acid pKa
15.580673
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.023129692
LogD (pH = 7.4)
-0.022844702
Log P
-0.022841064
Molar Refractivity
46.4301
Polarizability
16.014555
Polar Surface Area
58.04
Rotatable Bonds
3
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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