Molecule

ID:102007

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)13(17)15(12)8-9-7-14-5-6-18-9/h1-4,9,14H,5-8H2
InChIKey
UXEHWYCZZGPXOH-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CC2OCCNC2)C(=O)c2c1cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)CC1OCCNC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3066137
LogD (pH = 7.4)
-0.59723145
Log P
0.3939623
Molar Refractivity
65.6806
Polarizability
24.86051
Polar Surface Area
58.64
Rotatable Bonds
2
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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