Molecule

ID:42778

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉N₃O₂
Molecular Mass
263.25086
Exact Mass
263.06947654
Charge
0
InChI
InChI=1S/C15H9N3O2/c19-15-14-12(8-20-18-14)13(16-17-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,17,19)
InChIKey
QVBLSGJBQAJWDM-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1noc2)c1ccc2c(c1)cccc2
Isomeric Smiles
c12c(c(=O)[nH]nc1c1cc3c(cc1)cccc3)noc2
Calculated Properties
JChem
Acid pKa
10.111678
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4766028
LogD (pH = 7.4)
2.4758656
Log P
2.476612
Molar Refractivity
73.6892
Polarizability
28.062086
Polar Surface Area
67.49
Rotatable Bonds
1
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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