Molecule

ID:60830

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O
Molecular Mass
190.2019
Exact Mass
190.08546096
Charge
0
InChI
InChI=1S/C9H10N4O/c10-9-11-8(12-13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey
XXHUVGCYCSAISW-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(n1)COc1ccccc1
Isomeric Smiles
n1c([nH]nc1COc1ccccc1)N
Calculated Properties
JChem
Acid pKa
8.293075
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5357239
LogD (pH = 7.4)
1.493988
Log P
1.544814
Molar Refractivity
53.6797
Polarizability
19.511639
Polar Surface Area
76.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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