Molecule

ID:4147

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKey
QYEMNJMSULGQRD-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)ccc2c1cccc2
Isomeric Smiles
Cn1c(=O)ccc2ccccc12
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.4612083
LogD (pH = 7.4)
1.4612085
Log P
1.4612085
Molar Refractivity
48.3951
Polarizability
17.994314
Polar Surface Area
20.31
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.36
LOG S
-1.12
Solubility (Water)
1.21e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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