Molecule

ID:1528

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3
InChIKey
BDLJEQMXDNMETQ-UHFFFAOYSA-N
Canonic Smiles
Oc1c(O)c2ccccc2n(c1=O)C
Isomeric Smiles
c1c2c(c(c(c(=O)n2C)O)O)ccc1
Calculated Properties
JChem
Acid pKa
6.0942755
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3624065
LogD (pH = 7.4)
-0.86277264
Log P
0.46083716
Molar Refractivity
52.2548
Polarizability
19.242659
Polar Surface Area
60.77
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.03
LOG S
-1.15
Solubility (Water)
1.36e+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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