Molecule

ID:101216

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c11-8-9-2-1-3-10(12-9)13-4-6-14-7-5-13/h1-3H,4-7H2
InChIKey
WKDAOTSKEPJLCC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(n1)N1CCOCC1
Isomeric Smiles
c1(nc(C#N)ccc1)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4812441
LogD (pH = 7.4)
1.4815173
Log P
1.4815209
Molar Refractivity
53.0673
Polarizability
19.744162
Polar Surface Area
49.15
Rotatable Bonds
1
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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