Molecule

ID:76984

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c1-14-10-4-3-8(15-2)7-9(10)13-11(14)5-6-12/h3-4,7H,5-6,12H2,1-2H3
InChIKey
FEHMMHHWZQRIFT-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c(n1C)ccc(c2)OC
Isomeric Smiles
n1c(n(c2c1cc(cc2)OC)C)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.73814
LogD (pH = 7.4)
-1.4478167
Log P
0.76145643
Molar Refractivity
58.8282
Polarizability
24.065153
Polar Surface Area
53.07
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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