Molecule

ID:73477

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c10-4-2-6-12-8-7(9(13)14)3-1-5-11-8/h1,3,5H,2,4,6,10H2,(H,11,12)(H,13,14)
InChIKey
HTITYDAUGKFYIG-UHFFFAOYSA-N
Canonic Smiles
NCCCNc1ncccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1)C(=O)O)NCCCN
Calculated Properties
JChem
Acid pKa
2.5079443
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.9378097
LogD (pH = 7.4)
-1.9523149
Log P
-1.896447
Molar Refractivity
54.4798
Polarizability
19.973137
Polar Surface Area
88.24
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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