Molecule
ID:124049
General Information
Molecular Formula
C₁₂H₁₀N₄O₃
Molecular Mass
258.2328
Exact Mass
258.0752902
Charge
0
InChI
InChI=1S/C12H10N4O3/c17-11(18)3-6-15-5-2-9-8(12(15)19)7-13-10-1-4-14-16(9)10/h1-2,4-5,7H,3,6H2,(H,17,18)
InChIKey
XINBZAXMWMUCFK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ccc2c(c1=O)cnc1n2ncc1
Isomeric Smiles
c12c(n3c(nc2)ccn3)ccn(c1=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3592064
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2640197
LogD (pH = 7.4)
-3.55027
Log P
-0.13737023
Molar Refractivity
76.7096
Polarizability
24.16316
Polar Surface Area
87.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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