Molecule

ID:3875

General Information
Structure
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)nc(n2)N
Isomeric Smiles
Nc1nc(O)c2cc(C[C@@H](C(=O)O)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2n1
Calculated Properties
JChem
Acid pKa
3.114191
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-3.4819775
LogD (pH = 7.4)
-7.8361173
Log P
1.7199887
Molar Refractivity
121.6634
Polarizability
46.626152
Polar Surface Area
213.03
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.08
LOG S
-3.83
Solubility (Water)
7.16e-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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