Molecule

ID:2270

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂N₄O₈
Molecular Mass
482.44278
Exact Mass
482.14376368
Charge
0
InChI
InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m1/s1
InChIKey
DAOQLLQRJAXMGY-RHSMWYFYSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)[C@H](C(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)N
Isomeric Smiles
Nc1nc2ccc(C[C@@H](C(=O)O)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
2.7544537
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-4.1312647
LogD (pH = 7.4)
-8.614625
Log P
-0.14422539
Molar Refractivity
122.1108
Polarizability
45.051476
Polar Surface Area
208.48
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.73
LOG S
-4.09
Solubility (Water)
3.92e-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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