Molecule

ID:50478

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c1-3-12(4-2)8-6-10-5-7(11-8)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
YMPWXIJOWVANIH-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cncc(n1)C(=O)O)CC
Isomeric Smiles
n1c(C(=O)O)cncc1N(CC)CC
Calculated Properties
JChem
Acid pKa
4.1785526
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.35243326
LogD (pH = 7.4)
-2.0577908
Log P
0.9974515
Molar Refractivity
52.8677
Polarizability
19.425571
Polar Surface Area
66.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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