Molecule

ID:18331

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c11-7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7,11H2
InChIKey
GQASRVLTKCPNCP-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)Cc1ccccc1
Isomeric Smiles
n1c(noc1CN)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.20654501
LogD (pH = 7.4)
1.2281021
Log P
1.4102639
Molar Refractivity
53.8208
Polarizability
20.156122
Polar Surface Area
64.94
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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