Molecule

ID:12696

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₂
Molecular Mass
242.2334
Exact Mass
242.08037558
Charge
0
InChI
InChI=1S/C12H10N4O2/c1-6-9-10(8-3-2-4-17-8)7(5-13)11(14)18-12(9)16-15-6/h2-4,10H,14H2,1H3,(H,15,16)
InChIKey
UHARQVNAUNOBNF-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)Oc2c(C1c1ccco1)c(C)n[nH]2
Isomeric Smiles
n1[nH]c2c(c1C)C(C(=C(O2)N)C#N)c1occc1
Calculated Properties
JChem
Acid pKa
10.613675
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5398502
LogD (pH = 7.4)
0.5402743
Log P
0.540542
Molar Refractivity
73.0831
Polarizability
23.465193
Polar Surface Area
100.86
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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