Molecule

ID:16990

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-16-12-4-3-10(8-13)7-11(12)9-15-6-2-5-14-15/h2-7H,8-9,13H2,1H3
InChIKey
JFFAOHPCMDBNOJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1cccn1)CN
Isomeric Smiles
c1(c(ccc(c1)CN)OC)Cn1cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8947911
LogD (pH = 7.4)
-0.9590978
Log P
1.0936762
Molar Refractivity
74.5106
Polarizability
24.371334
Polar Surface Area
53.07
Rotatable Bonds
4
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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