Molecule

ID:132600

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKey
FLJLAJANCPPHDW-JTQLQIEISA-N
Canonic Smiles
NCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCN
Calculated Properties
JChem
LogD (pH = 7.4)
-2.06
LogD (pH = 5.5)
-2.06
Log P
-2.06
Rotatable Bonds
6
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.79
Polar Surface Area
92.42
Polarizability
24.79
Molar Refractivity
62.62
LOG S
-1.63
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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