Molecule

ID:60982

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O
Molecular Mass
242.27646
Exact Mass
242.11676109
Charge
0
InChI
InChI=1S/C13H14N4O/c14-11-7-12(18)16-13(15-11)17-6-5-9-3-1-2-4-10(9)8-17/h1-4,7H,5-6,8H2,(H3,14,15,16,18)
InChIKey
VANVQXDSEVPNTQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)N1CCc2c(C1)cccc2
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)N1Cc2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
11.262744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.76241004
LogD (pH = 7.4)
1.0128713
Log P
1.0172849
Molar Refractivity
79.076
Polarizability
25.650309
Polar Surface Area
70.72
Rotatable Bonds
1
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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