Molecule

ID:90789

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-6-8-1-3-9(4-2-8)10-5-11-7-12-10/h1-7H,(H,11,12)
InChIKey
PXECRQWEELXIAG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1c[nH]cn1
Isomeric Smiles
n1c[nH]cc1c1ccc(cc1)C=O
Calculated Properties
JChem
Acid pKa
13.605515
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1271528
LogD (pH = 7.4)
1.5872724
Log P
1.6003538
Molar Refractivity
50.361
Polarizability
20.008366
Polar Surface Area
45.75
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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