Molecule

ID:120002

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
InChIKey
VHAXWROFYVPXMZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)N)NCCC(=O)O
Isomeric Smiles
C(=O)(c1ccc(N)cc1)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9250174
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.5384936
LogD (pH = 7.4)
-3.1920593
Log P
-0.573877
Molar Refractivity
55.5175
Polarizability
20.395473
Polar Surface Area
92.42
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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