Molecule

ID:30613

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c14-10-5-8(11(15)16)6-13(10)7-9-3-1-2-4-12-9/h1-4,8H,5-7H2,(H,15,16)
InChIKey
OKAPMSWGSBQSMX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)Cc1ccccn1
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1ncccc1
Calculated Properties
JChem
Acid pKa
3.668984
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0430634
LogD (pH = 7.4)
-3.61915
Log P
-1.1078607
Molar Refractivity
55.174
Polarizability
21.529446
Polar Surface Area
70.5
Rotatable Bonds
3
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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