Molecule

ID:12770

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c15-11-7-10(6-9-4-2-1-3-5-9)13(18)14(11)8-12(16)17/h1-5,10H,6-8H2,(H,16,17)
InChIKey
QRCBYVIWCYKBLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)CC(C1=O)Cc1ccccc1
Isomeric Smiles
C1C(C(=O)N(C1=O)CC(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.741354
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.929305
LogD (pH = 7.4)
-2.45879
Log P
0.82954675
Molar Refractivity
62.5332
Polarizability
24.341413
Polar Surface Area
74.68
Rotatable Bonds
4
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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