Molecule

ID:60039

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₅
Molecular Mass
261.23014
Exact Mass
261.06372246
Charge
0
InChI
InChI=1S/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/t9-,11?/m1/s1
InChIKey
BBYDVCBRFNLCJZ-BFHBGLAWSA-N
Canonic Smiles
OC(=O)[C@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
Isomeric Smiles
N1(C2OC(=O)c3c2cccc3)[C@@H](C(=O)O)CCC1=O
Calculated Properties
JChem
Acid pKa
3.1705024
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2886432
LogD (pH = 7.4)
-2.4341788
Log P
1.0163096
Molar Refractivity
62.391
Polarizability
24.341236
Polar Surface Area
83.91
Rotatable Bonds
2
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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