Molecule

ID:70258

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O₂
Molecular Mass
201.61032
Exact Mass
201.03050419
Charge
0
InChI
InChI=1S/C7H8ClN3O2/c1-2-13-6(12)4-3-10-7(8)11-5(4)9/h3H,2H2,1H3,(H2,9,10,11)
InChIKey
FZRLBTIPZJXREW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1N)Cl
Isomeric Smiles
c1(nc(c(cn1)C(=O)OCC)N)Cl
Calculated Properties
JChem
Acid pKa
17.130266
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7340815
LogD (pH = 7.4)
1.734102
Log P
1.7341022
Molar Refractivity
50.0087
Polarizability
18.087543
Polar Surface Area
78.1
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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