Molecule

ID:39993

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-14-8-4-2-7(3-5-8)9-6-12-13-10(9)11/h2-6H,1H3,(H3,11,12,13)
InChIKey
KMQAYHNPVNGXMQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cn[nH]c1N
Isomeric Smiles
c1(c([nH]nc1)N)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.155721
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0250351
LogD (pH = 7.4)
1.0273197
Log P
1.027349
Molar Refractivity
55.2985
Polarizability
21.741943
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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