Molecule

ID:36810

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-8-2-4-9(5-3-8)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
InChIKey
QJUSLYUHZWAKLF-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1)C
Isomeric Smiles
Cc1ccc(cc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.053671
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6744336
LogD (pH = 7.4)
1.6650288
Log P
1.674555
Molar Refractivity
51.2856
Polarizability
18.654602
Polar Surface Area
52.89
Rotatable Bonds
2
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
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References
Bioactivity
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