Molecule

ID:4591

General Information
Structure
Molecular Formula
C₁₃H₉NO₄
Molecular Mass
243.21486
Exact Mass
243.05315777
Charge
0
InChI
InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
InChIKey
NBTXJDAHLMMIGY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)O)c1noc2c1ccc(c2)O
Isomeric Smiles
c1(cc2c(cc1)c(no2)c1c(cc(cc1)O)O)O
Calculated Properties
JChem
Acid pKa
8.197809
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.4781845
LogD (pH = 7.4)
2.4137554
Log P
2.4790487
Molar Refractivity
64.5346
Polarizability
26.59704
Polar Surface Area
86.72
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.18
LOG S
-2.45
Solubility (Water)
8.56e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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