Molecule

ID:87449

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-7(13)9-5-3-4-8-6-12(2)11-10(8)9/h3-6H,1-2H3
InChIKey
UPNZBUHIUFAUGN-UHFFFAOYSA-N
Canonic Smiles
Cn1cc2c(n1)c(ccc2)C(=O)C
Isomeric Smiles
n1(cc2cccc(c2n1)C(=O)C)C
Calculated Properties
JChem
Acid pKa
15.323518
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3340769
LogD (pH = 7.4)
1.3340805
Log P
1.3340805
Molar Refractivity
61.4424
Polarizability
20.16295
Polar Surface Area
34.89
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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