Molecule

ID:30779

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-18-9-4-2-3-8(7-9)11-6-5-10(13(16)17)12(15)14-11/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKey
JKEWKUVRLNDQHD-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1ccc(c(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1)c1cc(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5786476
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1716129
LogD (pH = 7.4)
-2.6061747
Log P
0.7443383
Molar Refractivity
66.2659
Polarizability
24.50631
Polar Surface Area
75.63
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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