Molecule

ID:51546

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c10-8(11)5-1-2-9-7-6(5)12-3-4-13-7/h1-2H,3-4H2,(H,10,11)
InChIKey
YUYPCIREYQUIAA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc2c1OCCO2
Isomeric Smiles
c1cnc2c(c1C(=O)O)OCCO2
Calculated Properties
JChem
Acid pKa
4.2811513
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7217273
LogD (pH = 7.4)
-2.456083
Log P
0.52074635
Molar Refractivity
42.4282
Polarizability
16.213684
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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