Molecule

ID:31090

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c1-4-6(3-7(12)13)5(2)11-8(9)10-4/h3H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKey
VWMVDEYWTMKUNJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nc(nc1C)N
Isomeric Smiles
c1(c(nc(nc1C)N)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6434982
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0765789
LogD (pH = 7.4)
-3.4567063
Log P
-1.7673236
Molar Refractivity
47.8593
Polarizability
17.469046
Polar Surface Area
89.1
Rotatable Bonds
2
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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