Molecule

ID:54562

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c10-8(11)5-3-6-7(9-4-5)13-2-1-12-6/h3-4H,1-2H2,(H,10,11)
InChIKey
GJMRZEFOMRCYBI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1)OCCO2
Isomeric Smiles
c1(cnc2c(c1)OCCO2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.742012
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2399952
LogD (pH = 7.4)
-2.7684038
Log P
0.52074635
Molar Refractivity
42.4282
Polarizability
16.211416
Polar Surface Area
68.65
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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