Molecule

ID:42924

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O
Molecular Mass
243.30428
Exact Mass
243.13716218
Charge
0
InChI
InChI=1S/C14H17N3O/c1-16-8-10-17(11-9-16)13-4-2-12(3-5-13)14(18)6-7-15/h2-5H,6,8-11H2,1H3
InChIKey
RQLABLZEBKNFTK-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1)C(=O)CC#N
Isomeric Smiles
N1(c2ccc(C(=O)CC#N)cc2)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
9.221033
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.13223708
LogD (pH = 7.4)
1.2657094
Log P
1.4362341
Molar Refractivity
72.2629
Polarizability
26.887962
Polar Surface Area
47.34
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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