Molecule

ID:25253

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O
Molecular Mass
200.19672
Exact Mass
200.0698109
Charge
0
InChI
InChI=1S/C10H8N4O/c11-14-13-6-7-3-4-9(15)10-8(7)2-1-5-12-10/h1-5,15H,6H2
InChIKey
UAKQXPQBTQRSNX-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1ccc(c2c1cccn2)O
Isomeric Smiles
[N+](=[N-])=NCc1c2c(nccc2)c(cc1)O
Calculated Properties
JChem
Acid pKa
8.818864
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5891163
LogD (pH = 7.4)
2.0376327
Log P
1.5787258
Molar Refractivity
75.1413
Polarizability
21.640371
Polar Surface Area
70.5
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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