Molecule

ID:87447

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-7(13)8-3-4-10-9(5-8)6-12(2)11-10/h3-6H,1-2H3
InChIKey
PHIUTXLMCSJVNX-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1)cc(cc2)C(=O)C
Isomeric Smiles
n1(cc2c(n1)ccc(c2)C(=O)C)C
Calculated Properties
JChem
Acid pKa
15.968798
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3340701
LogD (pH = 7.4)
1.3340803
Log P
1.3340805
Molar Refractivity
61.4424
Polarizability
20.157034
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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