Molecule

ID:126768

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2
InChIKey
RQEPVMAYUINZRE-UHFFFAOYSA-N
Canonic Smiles
O=C1N2CCCC2Oc2c1cc1OCCOc1c2
Isomeric Smiles
C1CC2N(C1)C(=O)c1cc3c(cc1O2)OCCO3
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9581486
LogD (pH = 7.4)
0.95814866
Log P
0.95814866
Molar Refractivity
62.7704
Polarizability
24.123209
Polar Surface Area
48.0
Rotatable Bonds
0
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
References
Bioactivity
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