Molecule

ID:112185

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKey
JBCLFWXMTIKCCB-VIFPVBQESA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.36
LogD (pH = 5.5)
-2.29
Log P
-2.29
Rotatable Bonds
5
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.73
Polar Surface Area
92.42
Polarizability
22.44
Molar Refractivity
57.92
LOG S
-1.73
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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