Molecule

ID:5230

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₅N₃O₄
Molecular Mass
385.3722
Exact Mass
385.10625598
Charge
0
InChI
InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)
InChIKey
FZDVNXHYGMEEDT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c(c(c1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)C(=O)O
Isomeric Smiles
c12ccccc1[nH]cc2c1c(C(=O)O)[nH]c(C(=O)O)c1c1c2ccccc2[nH]c1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.99
LogD (pH = 5.5)
-0.17
Log P
3.70
Rotatable Bonds
2
H Donor
5
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.21
Polar Surface Area
121.97
Polarizability
38.57
Molar Refractivity
107.53
LOG S
-7.40
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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