Molecule

ID:16760

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-9(15-12(13)6-7-14-15)10-4-3-5-11(8-10)16-2/h3-9H,13H2,1-2H3
InChIKey
OPJUZOFAZBHXLO-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(n1nccc1N)C
Isomeric Smiles
n1(C(c2cc(ccc2)OC)C)c(ccn1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6416696
LogD (pH = 7.4)
1.6448077
Log P
1.6448478
Molar Refractivity
74.4097
Polarizability
23.98014
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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