Molecule

ID:113359

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O
Molecular Mass
241.2884
Exact Mass
241.12151212
Charge
0
InChI
InChI=1S/C14H15N3O/c15-9-14(17-5-7-18-8-6-17)12-10-16-13-4-2-1-3-11(12)13/h1-4,10,14,16H,5-8H2
InChIKey
NTHGJKXLKFTSCN-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1c[nH]c2c1cccc2)N1CCOCC1
Isomeric Smiles
c1(c[nH]c2c1cccc2)C(N1CCOCC1)C#N
Calculated Properties
JChem
Acid pKa
14.51299
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5355041
LogD (pH = 7.4)
1.5427
Log P
1.5427926
Molar Refractivity
69.5709
Polarizability
27.922749
Polar Surface Area
52.05
Rotatable Bonds
2
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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