Molecule

ID:88050

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO
Molecular Mass
157.16868
Exact Mass
157.05276385
Charge
0
InChI
InChI=1S/C10H7NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h1,3-6H,7H2
InChIKey
NTMNTKKDAFBUSM-UHFFFAOYSA-N
Canonic Smiles
C#CCOc1ccc(cc1)C#N
Isomeric Smiles
O(c1ccc(cc1)C#N)CC#C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8997538
LogD (pH = 7.4)
1.8997538
Log P
1.8997538
Molar Refractivity
45.823
Polarizability
17.259117
Polar Surface Area
33.02
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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