Molecule

ID:104571

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
InChIKey
HXACOUQIXZGNBF-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(c(c1C(=O)O)O)C
Isomeric Smiles
Cc1ncc(CO)c(C(=O)O)c1O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.30
LogD (pH = 5.5)
-2.06
Log P
-0.32
Rotatable Bonds
2
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.48
Polar Surface Area
90.65
Polarizability
17.20
Molar Refractivity
44.55
LOG S
0.35
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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