Molecule

ID:35530

General Information
Structure
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Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
InChIKey
KNHJIEOCVVIBIV-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cccc1C)N=C=O
Isomeric Smiles
C(=Nc1c(c(ccc1)C)C)=O
Calculated Properties
JChem
LogD (pH = 7.4)
2.91
LogD (pH = 5.5)
2.91
Log P
2.91
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-8.09
Polar Surface Area
29.43
Polarizability
15.79
Molar Refractivity
45.21
LOG S
-2.75
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
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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