Molecule

ID:89112

General Information
Structure
Molecular Formula
C₈H₉NO
Molecular Mass
135.16316
Exact Mass
135.06841391
Charge
0
InChI
InChI=1S/C8H9NO/c1-6-3-4-8(5-10)7(2)9-6/h3-5H,1-2H3
InChIKey
XTCAIKSFUUMBTP-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(C)ccc1C=O
Isomeric Smiles
n1c(c(ccc1C)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.41694474
LogD (pH = 7.4)
0.7249845
Log P
0.73081607
Molar Refractivity
39.6681
Polarizability
14.852655
Polar Surface Area
29.96
Rotatable Bonds
1
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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