Molecule

ID:1900

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₄O₄
Molecular Mass
410.46624
Exact Mass
410.19540533
Charge
0
InChI
InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKey
ZPFPZRVOBBMZMP-SFHVURJKSA-N
Canonic Smiles
O=C(CC(=O)C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)NCCc1ccccn1
Isomeric Smiles
O=C(NCCc1ncccc1)CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
11.602007
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9163405
LogD (pH = 7.4)
0.9597291
Log P
0.96033806
Molar Refractivity
111.2176
Polarizability
43.001
Polar Surface Area
108.47
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.91
LOG S
-3.94
Solubility (Water)
4.75e-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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