Molecule

ID:2528

General Information
Structure
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Molecular Formula
C₉H₈
Molecular Mass
116.15982
Exact Mass
116.06260026
Charge
0
InChI
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
InChIKey
YBYIRNPNPLQARY-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)C=CC2
Isomeric Smiles
C1C=Cc2ccccc12
Calculated Properties
JChem
LogD (pH = 7.4)
2.70
LogD (pH = 5.5)
2.70
Log P
2.70
Rotatable Bonds
0
H Donor
0
H Acceptors
0
Lipinski's Rule of Five
true
Acid pKa
18.30
Polar Surface Area
0.00
Polarizability
13.38
Molar Refractivity
40.06
LOG S
-2.39
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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