Molecule

ID:76757

General Information
Structure
Molecular Formula
C₁₇H₁₇N₃O
Molecular Mass
279.33638
Exact Mass
279.13716218
Charge
0
InChI
InChI=1S/C17H17N3O/c18-12-4-9-17(10-5-13-19,11-6-14-20)16(21)15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-11H2
InChIKey
CJSOIFOTLJQHEY-UHFFFAOYSA-N
Canonic Smiles
N#CCCC(C(=O)c1ccccc1)(CCC#N)CCC#N
Isomeric Smiles
N#CCCC(C(=O)c1ccccc1)(CCC#N)CCC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.210963
LogD (pH = 7.4)
2.210963
Log P
2.210963
Molar Refractivity
79.7033
Polarizability
30.163378
Polar Surface Area
88.44
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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