Molecule

ID:4916

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₆N₂O₅
Molecular Mass
400.38354
Exact Mass
400.10592162
Charge
0
InChI
InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)
InChIKey
JDARUOOLJCFUOY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c2ccc(cc2c2c1cc(c1ccccc1)c1c2c(=O)[nH]c1=O)O
Isomeric Smiles
O=C(O)CCn1c2c(c3c1ccc(O)c3)c1c(=O)[nH]c(=O)c1c(c2)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.0738287
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.6536366
LogD (pH = 7.4)
-0.09561045
Log P
3.093395
Molar Refractivity
109.5268
Polarizability
44.428764
Polar Surface Area
108.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-4.37
Solubility (Water)
1.72e-02 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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