Molecule

ID:21661

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c14-10(15)6-9-11(16)12-3-4-13(9)7-8-2-1-5-17-8/h1-2,5,9H,3-4,6-7H2,(H,12,16)(H,14,15)
InChIKey
YDJCMWZZRHTEMF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)NCCN1Cc1ccco1
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1occc1
Calculated Properties
JChem
Acid pKa
3.933005
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1512806
LogD (pH = 7.4)
-3.2683263
Log P
-2.1101894
Molar Refractivity
58.3554
Polarizability
22.70881
Polar Surface Area
82.78
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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