Molecule

ID:58656

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-14-10-3-2-7(6-8(10)11)9-4-5-12-13-9/h2-6H,11H2,1H3,(H,12,13)
InChIKey
ZUMLCTZHKKULHP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)c1ccn[nH]1
Isomeric Smiles
c1(c(ccc(c1)c1[nH]ncc1)OC)N
Calculated Properties
JChem
Acid pKa
13.590442
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8484733
LogD (pH = 7.4)
0.8579368
Log P
0.85805905
Molar Refractivity
55.9227
Polarizability
21.741957
Polar Surface Area
63.93
Rotatable Bonds
2
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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