Molecule

ID:60825

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c1-3-4(7(11)12)2-9-6(10)5(3)8(13)14/h2H,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKey
SNXBCAHEWAXPDD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1C)C(=O)O)O
Isomeric Smiles
c1(c(c(C(=O)O)cnc1O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0751145
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.6172273
LogD (pH = 7.4)
-5.257095
Log P
1.5250528
Molar Refractivity
45.7491
Polarizability
16.707788
Polar Surface Area
107.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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