Molecule

ID:79450

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O
Molecular Mass
190.2019
Exact Mass
190.08546096
Charge
0
InChI
InChI=1S/C9H10N4O/c1-14-6-4-2-3-5-7(6)8(10)13-9(11)12-5/h2-4H,1H3,(H4,10,11,12,13)
InChIKey
FYEWYRWGCVGNJW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1c(N)nc(n2)N
Isomeric Smiles
n1c(c2c(nc1N)cccc2OC)N
Calculated Properties
JChem
Acid pKa
16.54838
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.79146475
LogD (pH = 7.4)
0.44820768
Log P
0.88278294
Molar Refractivity
54.924
Polarizability
20.833263
Polar Surface Area
87.05
Rotatable Bonds
1
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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