Molecule

ID:1792

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₆O₆
Molecular Mass
442.42528
Exact Mass
442.16008245
Charge
0
InChI
InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m1/s1
InChIKey
WXINNGCGSCFUCR-CYBMUJFWSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1coc2c1c(N)nc(n2)N)C
Isomeric Smiles
CN(Cc1coc2c1c(N)nc(N)n2)c1ccc(cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.218249
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-2.8389869
LogD (pH = 7.4)
-5.7626996
Log P
-0.58324593
Molar Refractivity
115.5615
Polarizability
42.187904
Polar Surface Area
197.9
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.37
LOG S
-3.02
Solubility (Water)
4.25e-01 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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