Molecule

ID:6198

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄N₄O₆
Molecular Mass
440.44916
Exact Mass
440.16958451
Charge
0
InChI
InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
InChIKey
CEAYRKIZESVQSN-UHFFFAOYSA-N
Canonic Smiles
OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)OC(=O)C(C)(C)C
Isomeric Smiles
[O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2cc(OC(=O)C(C)(C)C)ccc2n1CCCO
Calculated Properties
JChem
Acid pKa
10.616397
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.975628
LogD (pH = 7.4)
3.9756992
Log P
3.9759543
Molar Refractivity
118.1892
Polarizability
45.166428
Polar Surface Area
139.27
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.51
LOG S
-4.46
Solubility (Water)
1.52e-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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