Molecule

ID:50480

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₃
Molecular Mass
209.20194
Exact Mass
209.08004123
Charge
0
InChI
InChI=1S/C9H11N3O3/c13-9(14)7-5-10-6-8(11-7)12-1-3-15-4-2-12/h5-6H,1-4H2,(H,13,14)
InChIKey
UGQVLHNPKAAHDW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(n1)N1CCOCC1
Isomeric Smiles
n1c(C(=O)O)cncc1N1CCOCC1
Calculated Properties
JChem
Acid pKa
4.176885
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.2849184
LogD (pH = 7.4)
-2.9902034
Log P
0.06533513
Molar Refractivity
52.445
Polarizability
19.463789
Polar Surface Area
75.55
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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