Molecule

ID:37162

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-10-6(11)5(2-3-8)4-9-7(10)12/h4,11H,2-3,8H2,1H3
InChIKey
ITYGCKQDEPGTGD-UHFFFAOYSA-N
Canonic Smiles
NCCc1cnc(=O)n(c1O)C
Isomeric Smiles
n1(c(c(cnc1=O)CCN)O)C
Calculated Properties
JChem
Acid pKa
7.8167133
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.8321974
LogD (pH = 7.4)
-3.226506
Log P
-3.2020464
Molar Refractivity
53.7983
Polarizability
16.780611
Polar Surface Area
78.92
Rotatable Bonds
2
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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