Molecule

ID:3612

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃NO₅
Molecular Mass
335.31022
Exact Mass
335.07937252
Charge
0
InChI
InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
InChIKey
WQWCUHJIERBOSM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)N(c1cccc2c1cccc2)c1ccccc1C(=O)O
Isomeric Smiles
OC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1cccc2
Calculated Properties
JChem
Acid pKa
2.5180373
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5395225
LogD (pH = 7.4)
-3.5595157
Log P
3.3396344
Molar Refractivity
89.3158
Polarizability
35.123135
Polar Surface Area
94.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-4.6
Solubility (Water)
8.42e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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