Molecule

ID:60996

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂
Molecular Mass
206.2013
Exact Mass
206.08037558
Charge
0
InChI
InChI=1S/C9H10N4O2/c10-7-4-8(14)13-9(12-7)11-5-6-2-1-3-15-6/h1-4H,5H2,(H4,10,11,12,13,14)
InChIKey
VVMNQANWDLFQSI-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)NCc1ccco1
Isomeric Smiles
n1c([nH]c(=O)cc1N)NCc1occc1
Calculated Properties
JChem
Acid pKa
11.302644
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.29521134
LogD (pH = 7.4)
-0.22535089
Log P
-0.224333
Molar Refractivity
62.8626
Polarizability
19.713053
Polar Surface Area
92.65
Rotatable Bonds
3
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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