Molecule

ID:13240

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12/h1-6,14H,7-9H2
InChIKey
IYJBVWFYSKYHQY-UHFFFAOYSA-N
Canonic Smiles
N(Cc1ccco1)Cc1ccc2c(c1)OCO2
Isomeric Smiles
c1(cc2c(cc1)OCO2)CNCc1ccco1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.15650532
LogD (pH = 7.4)
1.5121777
Log P
1.9395479
Molar Refractivity
62.0764
Polarizability
24.456367
Polar Surface Area
43.63
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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