Molecule

ID:114215

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₂
Molecular Mass
212.20412
Exact Mass
212.05857751
Charge
0
InChI
InChI=1S/C12H8N2O2/c15-12-6-5-9(13-14-12)11-7-8-3-1-2-4-10(8)16-11/h1-7H,(H,14,15)
InChIKey
ZHAOUISCSIVVDL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1cc2c(o1)cccc2
Isomeric Smiles
c1(oc2c(c1)cccc2)c1nnc(cc1)O
Calculated Properties
JChem
Acid pKa
7.948797
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1773756
LogD (pH = 7.4)
2.072574
Log P
2.178896
Molar Refractivity
59.5416
Polarizability
24.524616
Polar Surface Area
59.15
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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