Molecule

ID:25149

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-14-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4-5,11H2,1H3,(H,12,13)
InChIKey
FBEXKNOXRQGGCX-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c([nH]1)cc(cc2)OC
Isomeric Smiles
n1c([nH]c2c1ccc(c2)OC)CCN
Calculated Properties
JChem
Acid pKa
12.376998
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9357014
LogD (pH = 7.4)
-1.6751257
Log P
0.53778034
Molar Refractivity
53.9315
Polarizability
22.302933
Polar Surface Area
63.93
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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