Molecule

ID:524

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₅O₆
Molecular Mass
427.41064
Exact Mass
427.14918342
Charge
0
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1
InChIKey
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
Isomeric Smiles
O=c1nc([nH]c2[nH]cc(CCc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)c12)N
Calculated Properties
JChem
Acid pKa
3.341115
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-2.0354736
LogD (pH = 7.4)
-5.047953
Log P
1.4881234
Molar Refractivity
109.4496
Polarizability
40.419224
Polar Surface Area
186.97
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.11
LOG S
-3.97
Solubility (Water)
4.55e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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