Molecule

ID:11031

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)
InChIKey
PXKDLCISTGCYEV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1N)CCC(=O)O
Isomeric Smiles
c1ccc(c(c1)NC(=O)CCC(=O)O)N
Calculated Properties
JChem
Acid pKa
4.557799
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.97197324
LogD (pH = 7.4)
-2.7068994
Log P
-0.13234071
Molar Refractivity
56.5147
Polarizability
20.593174
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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