Molecule

ID:43337

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c9-6-3-5(1-2-7(6)12)4-8(13)11-10/h1-3,12H,4,9-10H2,(H,11,13)
InChIKey
ISHGZQJUJHROCS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc(c(c1)N)O
Isomeric Smiles
c1(c(ccc(c1)CC(=O)NN)O)N
Calculated Properties
JChem
Acid pKa
10.303056
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.6530322
LogD (pH = 7.4)
-0.6258681
Log P
-0.6249155
Molar Refractivity
50.3532
Polarizability
18.413515
Polar Surface Area
101.37
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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