Molecule

ID:15487

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)10(16)13-8-7(9(14)15)5-4-6-12-8/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
InChIKey
KXLOGMIKCNUSNG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ncccc1C(=O)O
Isomeric Smiles
c1(NC(=O)C(C)(C)C)c(C(=O)O)cccn1
Calculated Properties
JChem
Acid pKa
4.0077534
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1180531
LogD (pH = 7.4)
-0.50181776
Log P
2.4981148
Molar Refractivity
60.0362
Polarizability
22.212683
Polar Surface Area
79.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation