Molecule

ID:4353

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₀N₂O₄
Molecular Mass
388.4159
Exact Mass
388.14230713
Charge
0
InChI
InChI=1S/C23H20N2O4/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27/h1-9,11,13-15,24-25H,10,12H2,(H,28,29)/b17-14-,18-15-
InChIKey
SZROMGCAGFCBKR-UBTQEXSZSA-N
Canonic Smiles
OC(=O)CCc1ccc(c(c1)N/C=C\1/C=CC=CC1=O)N/C=C\1/C=CC=CC1=O
Isomeric Smiles
OC(=O)CCc1cc(N/C=C\2/C=CC=CC2=O)c(N/C=C\2/C=CC=CC2=O)cc1
Calculated Properties
JChem
Acid pKa
4.4899926
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.8984536
LogD (pH = 7.4)
0.13058907
Log P
2.9476576
Molar Refractivity
119.4574
Polarizability
41.657288
Polar Surface Area
95.5
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.67
LOG S
-5.03
Solubility (Water)
3.58e-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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