Molecule

ID:115748

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₄O
Molecular Mass
302.32996
Exact Mass
302.11676109
Charge
0
InChI
InChI=1S/C18H14N4O/c19-18-15(11-21-22(18)12-6-2-1-3-7-12)17(23)14-10-20-16-9-5-4-8-13(14)16/h1-11,20H,19H2
InChIKey
MSFVMLZNLGIMDD-UHFFFAOYSA-N
Canonic Smiles
Nc1n(ncc1C(=O)c1c[nH]c2c1cccc2)c1ccccc1
Isomeric Smiles
c1(c(n(nc1)c1ccccc1)N)C(=O)c1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
13.202481
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5273366
LogD (pH = 7.4)
3.5275412
Log P
3.5275445
Molar Refractivity
90.0354
Polarizability
35.45861
Polar Surface Area
76.7
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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