Molecule

ID:41693

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O
Molecular Mass
281.35226
Exact Mass
281.15281224
Charge
0
InChI
InChI=1S/C17H19N3O/c1-21-13-8-6-12(7-9-13)11-20-16-5-3-2-4-14(16)15(10-18)17(20)19/h6-9H,2-5,11,19H2,1H3
InChIKey
HMITZZIOYJRWFM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1c2CCCCc2c(c1N)C#N
Isomeric Smiles
C1CCc2c(C1)c(c(n2Cc1ccc(cc1)OC)N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1763785
LogD (pH = 7.4)
3.1764164
Log P
3.1764169
Molar Refractivity
83.9783
Polarizability
31.360146
Polar Surface Area
63.97
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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