Molecule

ID:115514

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O
Molecular Mass
267.28592
Exact Mass
267.11201006
Charge
0
InChI
InChI=1S/C14H13N5O/c1-9-7-13(20)17-14(16-9)19-12(15)8-11(18-19)10-5-3-2-4-6-10/h2-8H,15H2,1H3,(H,16,17,20)
InChIKey
AULTVTDBHNFALF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]c(n1)n1nc(cc1N)c1ccccc1
Isomeric Smiles
n1(c2[nH]c(=O)cc(n2)C)nc(cc1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.830214
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.33708
LogD (pH = 7.4)
1.3377908
Log P
1.3379445
Molar Refractivity
87.7281
Polarizability
29.385569
Polar Surface Area
85.3
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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