Molecule

ID:25192

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄
Molecular Mass
157.12408
Exact Mass
157.03750771
Charge
0
InChI
InChI=1S/C6H7NO4/c8-4-1-3(2-5(9)10)6(11)7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)
InChIKey
BUOBSJLBSQRFHS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CC(=O)NC1=O
Isomeric Smiles
N1C(=O)C(CC1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8445957
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.985304
LogD (pH = 7.4)
-4.5682263
Log P
-1.3261584
Molar Refractivity
33.1223
Polarizability
13.091216
Polar Surface Area
83.47
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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