Molecule

ID:116426

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-15-9-4-2-8(3-5-9)13-7-10(6-12)16-11(13)14/h2-5,10H,6-7,12H2,1H3
InChIKey
JCGVEKVHUAYSJO-UHFFFAOYSA-N
Canonic Smiles
NCC1CN(C(=O)O1)c1ccc(cc1)OC
Isomeric Smiles
C1(=O)N(c2ccc(cc2)OC)CC(O1)CN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3242342
LogD (pH = 7.4)
-1.1736584
Log P
0.6279004
Molar Refractivity
57.7747
Polarizability
22.915382
Polar Surface Area
64.79
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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