Molecule

ID:62963

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂
Molecular Mass
193.20254
Exact Mass
193.08512661
Charge
0
InChI
InChI=1S/C9H11N3O2/c13-8(14)7-2-5-12(6-7)9-10-3-1-4-11-9/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKey
PRVAWTYXXXRGKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(C1)c1ncccn1
Isomeric Smiles
N1(c2ncccn2)CC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
2.888917
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2016926
LogD (pH = 7.4)
-2.6914673
Log P
0.04798968
Molar Refractivity
50.7238
Polarizability
18.73425
Polar Surface Area
66.32
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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