Molecule

ID:101328

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c1-2-19-14(18)12-4-7-17(8-5-12)13-9-11(10-15)3-6-16-13/h3,6,9,12H,2,4-5,7-8H2,1H3
InChIKey
IAIJZMCYSMAKQF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1nccc(c1)C#N
Isomeric Smiles
N1(c2nccc(C#N)c2)CCC(C(=O)OCC)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8897903
LogD (pH = 7.4)
1.8899812
Log P
1.8899837
Molar Refractivity
72.2644
Polarizability
27.183352
Polar Surface Area
66.22
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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