Molecule

ID:132619

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₃
Molecular Mass
171.15396
Exact Mass
171.06439116
Charge
0
InChI
InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)
InChIKey
YCWQAMGASJSUIP-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=CC(=O)CCC(C(=O)O)N
Isomeric Smiles
C(CC(=O)C=[N+]=[N-])C(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.8687847
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.262169
LogD (pH = 7.4)
-4.2932534
Log P
-4.2198367
Molar Refractivity
38.3951
Polarizability
15.334695
Polar Surface Area
97.46
Rotatable Bonds
5
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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