Molecule

ID:34592

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H,12,13)
InChIKey
JQVMRGYDSQFFJC-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccccc1
Isomeric Smiles
c1cccc(c1)CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.463659
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8675695
LogD (pH = 7.4)
0.8323226
Log P
0.8680382
Molar Refractivity
49.2986
Polarizability
18.740454
Polar Surface Area
52.89
Rotatable Bonds
3
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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