Molecule

ID:112103

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c9-7(10)6(8-11)4-5-2-1-3-12-5/h1-3,11H,4H2,(H,9,10)
InChIKey
QJMVEKSNYKBZOC-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\C(=O)O)/Cc1ccco1
Isomeric Smiles
O/N=C(/Cc1ccco1)\C(=O)O
Calculated Properties
JChem
Acid pKa
2.7028213
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6813053
LogD (pH = 7.4)
-2.2170389
Log P
0.9699402
Molar Refractivity
38.9242
Polarizability
14.814356
Polar Surface Area
83.03
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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