Molecule

ID:16962

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c14-10-5-9(11(15)16)7-13(10)6-8-1-3-12-4-2-8/h1-4,9H,5-7H2,(H,15,16)
InChIKey
BCJSOSLBUXFEGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)Cc1ccncc1
Isomeric Smiles
N1(CC(CC1=O)C(=O)O)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
3.8103192
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.970461
LogD (pH = 7.4)
-3.5564787
Log P
-1.4409527
Molar Refractivity
55.6962
Polarizability
21.528393
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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