Molecule

ID:71664

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
InChIKey
UYJUZNLFJAWNEZ-UHFFFAOYSA-N
Canonic Smiles
c1coc(c1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1occc1
Calculated Properties
JChem
Acid pKa
10.10502
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.333418
LogD (pH = 7.4)
2.3436286
Log P
2.3445208
Molar Refractivity
62.461
Polarizability
21.833097
Polar Surface Area
41.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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