Molecule

ID:33646

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h1-3,7H,4-6H2,(H,13,14)
InChIKey
NFWHHUCJMAPGHE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)Cc1ccco1
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1occc1
Calculated Properties
JChem
Acid pKa
4.15758
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5514734
LogD (pH = 7.4)
-3.2544281
Log P
-0.19256149
Molar Refractivity
50.244
Polarizability
19.361319
Polar Surface Area
70.75
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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