Molecule

ID:34325

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO
Molecular Mass
197.23254
Exact Mass
197.08406398
Charge
0
InChI
InChI=1S/C13H11NO/c14-9-3-6-12-11-5-2-1-4-10(11)7-8-13(12)15/h1-2,4-5,7-8,15H,3,6H2
InChIKey
KMFUGGDHCILVAX-UHFFFAOYSA-N
Canonic Smiles
N#CCCc1c(O)ccc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c(cc2)O)CCC#N
Calculated Properties
JChem
Acid pKa
9.128436
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7993217
LogD (pH = 7.4)
2.791432
Log P
2.799423
Molar Refractivity
59.377
Polarizability
23.854496
Polar Surface Area
44.02
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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