Molecule

ID:28530

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₂
Molecular Mass
190.15884
Exact Mass
190.04907545
Charge
0
InChI
InChI=1S/C8H6N4O2/c13-8(14)6-1-2-9-7(3-6)12-4-10-11-5-12/h1-5H,(H,13,14)
InChIKey
SXTXKDSUUOPOJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)n1cnnc1
Isomeric Smiles
n1(c2cc(C(=O)O)ccn2)cnnc1
Calculated Properties
JChem
Acid pKa
3.6057396
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0974445
LogD (pH = 7.4)
-3.5370834
Log P
-0.18967335
Molar Refractivity
59.6354
Polarizability
17.399757
Polar Surface Area
80.9
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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