Molecule

ID:64869

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O
Molecular Mass
201.65338
Exact Mass
201.0668897
Charge
0
InChI
InChI=1S/C8H11N3O.ClH/c1-12-8-6-4-9-3-2-7(6)10-5-11-8;/h5,9H,2-4H2,1H3;1H
InChIKey
XZXUVERYJNSKMW-UHFFFAOYSA-N
Canonic Smiles
COc1ncnc2c1CNCC2.Cl
Isomeric Smiles
n1cnc2c(c1OC)CNCC2.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2535825
LogD (pH = 7.4)
-0.52580315
Log P
0.11458248
Molar Refractivity
45.4788
Polarizability
17.307228
Polar Surface Area
47.04
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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