Molecule

ID:101030

General Information
Structure
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H2,12,13)/b9-6+
InChIKey
SKGACPGKMWWAIG-RMKNXTFCSA-N
Canonic Smiles
N#C/C(=C\c1ccccc1)/C(=O)N
Isomeric Smiles
C(=C\c1ccccc1)(/C(=O)N)\C#N
Calculated Properties
JChem
Acid pKa
10.019996
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1410137
LogD (pH = 7.4)
1.1419289
Log P
1.1410023
Molar Refractivity
49.9357
Polarizability
18.57106
Polar Surface Area
66.88
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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