Molecule

ID:67089

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃
Molecular Mass
224.25634
Exact Mass
224.11609238
Charge
0
InChI
InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-9-8(7-14)5-4-6-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
InChIKey
KSYLRXQTEZEGQP-UHFFFAOYSA-N
Canonic Smiles
OCc1cccnc1NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1c(cccn1)CO)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.771802
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.490794
LogD (pH = 7.4)
1.4936045
Log P
1.4936423
Molar Refractivity
61.3227
Polarizability
23.014372
Polar Surface Area
71.45
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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