Molecule

ID:76983

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c1-14-8-3-6-7(4-9(8)15-2)13-10(5-11)12-6/h3-4H,5,11H2,1-2H3,(H,12,13)
InChIKey
HRWTYPSEHDGINA-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)cc(c(c2)OC)OC
Isomeric Smiles
n1c([nH]c2c1cc(c(c2)OC)OC)CN
Calculated Properties
JChem
Acid pKa
11.816024
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3423016
LogD (pH = 7.4)
-0.6535385
Log P
0.14309636
Molar Refractivity
55.6953
Polarizability
23.04059
Polar Surface Area
73.16
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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