Molecule
ID:45905
General Information
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c14-10(8-3-1-5-12-7-8)13-6-2-4-9(13)11(15)16/h1,3,5,7,9H,2,4,6H2,(H,15,16)
InChIKey
VHACSPGAMLSZBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)c1cccnc1
Isomeric Smiles
N1(C(=O)c2cnccc2)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.084136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0344694
LogD (pH = 7.4)
-3.276014
Log P
-0.55419505
Molar Refractivity
56.1438
Polarizability
21.327244
Polar Surface Area
70.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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