Molecule

ID:69153

General Information
Structure
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-11-6-5(3-8)7(12-2)10-4-9-6/h4H,3,8H2,1-2H3
InChIKey
HWSNTMODDYZABZ-UHFFFAOYSA-N
Canonic Smiles
NCc1c(OC)ncnc1OC
Isomeric Smiles
c1nc(c(c(n1)OC)CN)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2025921
LogD (pH = 7.4)
-0.5154109
Log P
0.04907642
Molar Refractivity
44.7491
Polarizability
16.978111
Polar Surface Area
70.26
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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