Molecule

ID:62653

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c1-7(13)12-9(10(14)15)6-8-4-2-3-5-11-8/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKey
PIGBPTSHIOJCAI-VIFPVBQESA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)O)Cc1ccccn1
Isomeric Smiles
[C@H](C(=O)O)(NC(=O)C)Cc1ncccc1
Calculated Properties
JChem
Acid pKa
3.4426048
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2353806
LogD (pH = 7.4)
-3.6368406
Log P
-1.4280697
Molar Refractivity
51.8254
Polarizability
20.41457
Polar Surface Area
79.29
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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