Molecule

ID:58684

General Information
Structure
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-3-12-7(11)6-5(8)4-10(2)9-6/h4H,3,8H2,1-2H3
InChIKey
CTLKSFPCZVBSFK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(cc1N)C
Isomeric Smiles
n1(cc(c(n1)C(=O)OCC)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.768315
LogD (pH = 7.4)
0.76831514
Log P
0.76831514
Molar Refractivity
56.0637
Polarizability
16.378927
Polar Surface Area
70.14
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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