Molecule

ID:45627

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
InChIKey
KSPQDMRTZZYQLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1ccco1
Isomeric Smiles
C(=O)(c1occc1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3429432
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5562358
LogD (pH = 7.4)
-3.8308527
Log P
-0.41420788
Molar Refractivity
38.5086
Polarizability
14.438114
Polar Surface Area
79.54
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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