Molecule

ID:24863

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₂
Molecular Mass
242.2334
Exact Mass
242.08037558
Charge
0
InChI
InChI=1S/C12H10N4O2/c17-12(18)10-5-6-16(14-10)8-15-7-13-9-3-1-2-4-11(9)15/h1-7H,8H2,(H,17,18)
InChIKey
SGNVCALOHVBXNR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn(n1)Cn1cnc2c1cccc2
Isomeric Smiles
n1(cnc2c1cccc2)Cn1nc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.167187
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.40417048
LogD (pH = 7.4)
-1.0891284
Log P
0.7383519
Molar Refractivity
74.5513
Polarizability
25.148062
Polar Surface Area
72.94
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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