Molecule

ID:66729

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)
InChIKey
IUTPJBLLJJNPAJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)C=CC1=O
Isomeric Smiles
C(=O)(CCN1C(=O)C=CC1=O)O
Calculated Properties
JChem
Acid pKa
3.914413
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2890368
LogD (pH = 7.4)
-3.903316
Log P
-0.6972308
Molar Refractivity
39.0321
Polarizability
14.635779
Polar Surface Area
74.68
Rotatable Bonds
3
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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