Molecule

ID:55867

General Information
Structure
MolImage
Molecular Formula
C₇H₉Cl₂N₃O
Molecular Mass
222.07186
Exact Mass
221.01226728
Charge
0
InChI
InChI=1S/C7H8ClN3O.ClH/c1-12-7-4-9-6-3-2-5(8)10-11(6)7;/h2-3,7H,4H2,1H3;1H
InChIKey
URPIVHKMCJYGTP-UHFFFAOYSA-N
Canonic Smiles
COC1CN=c2n1nc(Cl)cc2.Cl
Isomeric Smiles
c1(nn2c(=NCC2OC)cc1)Cl.Cl
Calculated Properties
JChem
Acid pKa
17.774862
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.70636356
LogD (pH = 7.4)
0.70636445
Log P
0.70636445
Molar Refractivity
46.4074
Polarizability
17.143988
Polar Surface Area
37.19
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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