Molecule

ID:132105

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₆
Molecular Mass
277.22954
Exact Mass
277.05863708
Charge
0
InChI
InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/t9-/m0/s1
InChIKey
FEFFSKLJNYRHQN-VIFPVBQESA-N
Canonic Smiles
OC(=O)CC[C@H](N1C(=O)c2c(C1=O)cccc2)C(=O)O
Isomeric Smiles
c1ccc2c(c1)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.19
LogD (pH = 5.5)
-3.71
Log P
0.61
Rotatable Bonds
5
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
2.91
Polar Surface Area
111.98
Polarizability
25.85
Molar Refractivity
65.58
LOG S
-2.57
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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