Molecule

ID:40876

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₂
Molecular Mass
287.35684
Exact Mass
287.16337693
Charge
0
InChI
InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3
InChIKey
WIBWVYVIBJOVIW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(c2ccc(cc2)C#N)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6846437
LogD (pH = 7.4)
2.6846504
Log P
2.6846507
Molar Refractivity
81.9587
Polarizability
31.046253
Polar Surface Area
56.57
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
No Data Available
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Molecule Details
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References
Bioactivity
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