Molecule

ID:116388

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-7-2-4-8(5-3-7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
ZTXKJBOGRBCZLO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Cc1nnc(o1)N
Isomeric Smiles
o1c(nnc1Cc1ccc(cc1)C)N
Calculated Properties
JChem
Acid pKa
12.764832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2808352
LogD (pH = 7.4)
1.2808337
Log P
1.2808355
Molar Refractivity
55.3611
Polarizability
19.700382
Polar Surface Area
64.94
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
No Data Available
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Molecule Details
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References
Bioactivity
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