Molecule

ID:48466

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c14-9-2-5-13(6-3-9)10-7-8(11(15)16)1-4-12-10/h1,4,7,9,14H,2-3,5-6H2,(H,15,16)
InChIKey
LEEDHDRNTSZWCH-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1nccc(c1)C(=O)O
Isomeric Smiles
N1(c2cc(C(=O)O)ccn2)CCC(CC1)O
Calculated Properties
JChem
Acid pKa
0.8918274
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2650048
LogD (pH = 7.4)
-1.6553096
Log P
-1.2567532
Molar Refractivity
59.6237
Polarizability
22.049864
Polar Surface Area
73.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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