Molecule

ID:10830

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-14(12(15)11-7-4-8-18-11)10-6-3-2-5-9(10)13(16)17/h2-8H,1H3,(H,16,17)
InChIKey
XUTOVKFGVYNJCP-UHFFFAOYSA-N
Canonic Smiles
O=C(N(c1ccccc1C(=O)O)C)c1ccco1
Isomeric Smiles
c1ccc(c(c1)C(=O)O)N(C)C(=O)c1occc1
Calculated Properties
JChem
Acid pKa
3.514576
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3306309
LogD (pH = 7.4)
-1.7239548
Log P
1.6470263
Molar Refractivity
64.3545
Polarizability
24.029137
Polar Surface Area
70.75
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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