Molecule

ID:125487

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₈O₆--
Molecular Mass
470.43868
Exact Mass
470.16623046
Charge
-2
InChI
InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2
InChIKey
YCWUVLPMLLBDCU-UHFFFAOYSA-L
Canonic Smiles
N=CN1C(CNc2ccc(cc2)C(=O)NC(C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N
Isomeric Smiles
c1cc(ccc1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC1CNc2c(c(=O)[nH]c(n2)N)N1C=N
Calculated Properties
JChem
Acid pKa
2.8561435
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-5.0525784
LogD (pH = 7.4)
-7.7987022
Log P
-3.7565653
Molar Refractivity
161.2062
Polarizability
43.684338
Polar Surface Area
227.99
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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