Molecule

ID:4024

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₅O
Molecular Mass
253.25934
Exact Mass
253.09636
Charge
0
InChI
InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)
InChIKey
PUOKYJMONGPAIM-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc2c(c1)[nH]c(n2)c1ccc[nH]c1=O
Isomeric Smiles
NC(=N)c1ccc2nc([nH]c2c1)c1ccc[nH]c1=O
Calculated Properties
JChem
Acid pKa
7.784437
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.147881
LogD (pH = 7.4)
-2.2379906
Log P
-2.36504
Molar Refractivity
82.5576
Polarizability
27.613064
Polar Surface Area
107.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.08
LOG S
-3.14
Solubility (Water)
2.10e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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