Molecule

ID:46055

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-14-11(13)8-2-4-9(5-3-8)15-10-6-12-7-10/h2-5,10,12H,6-7H2,1H3
InChIKey
JTHDHLXXKXNEIB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)OC1CNC1
Isomeric Smiles
C(=O)(c1ccc(OC2CNC2)cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4870596
LogD (pH = 7.4)
0.17410162
Log P
1.3428903
Molar Refractivity
54.9721
Polarizability
21.753391
Polar Surface Area
47.56
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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