Molecule

ID:13636

General Information
Structure
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-4(7(11)12)8-5(9)2-3-6(8)10/h2-4H,1H3,(H,11,12)
InChIKey
MDNSLPICAWKNAG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1C(=O)C=CC1=O)C
Isomeric Smiles
C1=CC(=O)N(C1=O)C(C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4508448
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4043577
LogD (pH = 7.4)
-3.754971
Log P
-0.36547932
Molar Refractivity
38.8266
Polarizability
14.635779
Polar Surface Area
74.68
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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