Molecule

ID:104362

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₇
Molecular Mass
321.2821
Exact Mass
321.08485183
Charge
0
InChI
InChI=1S/C15H15NO7/c1-8-4-14(22)23-15-9(8)2-3-11(17)10(15)5-16(6-12(18)19)7-13(20)21/h2-4,17H,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKey
RJPSHDMGSVVHFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)O
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(O)c2CN(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.1907353
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.3975387
LogD (pH = 7.4)
-6.502414
Log P
-2.1451926
Molar Refractivity
78.5234
Polarizability
30.059887
Polar Surface Area
124.37
Rotatable Bonds
6
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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