Molecule

ID:45631

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-9(2,8(12)13)10-7(11)6-4-3-5-14-6/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKey
SIPOFXKJMXATAQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)c1ccco1)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)(C)C)c1occc1
Calculated Properties
JChem
Acid pKa
3.594765
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3130851
LogD (pH = 7.4)
-2.757537
Log P
0.58732224
Molar Refractivity
47.7158
Polarizability
18.055101
Polar Surface Area
79.54
Rotatable Bonds
3
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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