Molecule

ID:73390

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c9-3-5-11-7-6(8(12)13)2-1-4-10-7/h1-2,4H,3,5,9H2,(H,10,11)(H,12,13)
InChIKey
LENSCFWMQFKIIQ-UHFFFAOYSA-N
Canonic Smiles
NCCNc1ncccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1)C(=O)O)NCCN
Calculated Properties
JChem
Acid pKa
2.455259
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1023421
LogD (pH = 7.4)
-1.9340141
Log P
-1.9366201
Molar Refractivity
49.6144
Polarizability
18.14154
Polar Surface Area
88.24
Rotatable Bonds
4
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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