Molecule

ID:60747

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₅
Molecular Mass
313.3047
Exact Mass
313.09502259
Charge
0
InChI
InChI=1S/C17H15NO5/c1-23-11-4-2-9(3-5-11)10-6-14-12(15(19)7-10)8-13(17(21)22)16(20)18-14/h2-5,8,10H,6-7H2,1H3,(H,18,20)(H,21,22)
InChIKey
CROVLYZKVXXNPT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1CC(=O)c2c(C1)[nH]c(=O)c(c2)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7444067
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6071311
LogD (pH = 7.4)
-2.1383853
Log P
1.1487726
Molar Refractivity
83.3435
Polarizability
31.16666
Polar Surface Area
92.7
Rotatable Bonds
3
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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