Molecule

ID:33445

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-7-3-2-4-8(5-7)10-12-9(6-11)13-14-10/h2-5H,6,11H2,1H3
InChIKey
ZYZKTXYWUAPIJD-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)c1cccc(c1)C
Isomeric Smiles
n1c(onc1CN)c1cc(ccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.0012876289
LogD (pH = 7.4)
1.6127414
Log P
1.9472929
Molar Refractivity
64.801
Polarizability
20.84402
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
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Molecule Details
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References
Bioactivity
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