Molecule

ID:4088

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₂O₈
Molecular Mass
420.41316
Exact Mass
420.15326574
Charge
0
InChI
InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h16H,2-9H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t16-/m1/s1
InChIKey
PIVMSLFNTMAVDI-MRXNPFEDSA-N
Canonic Smiles
OC(=O)CCC1=C(CC(=O)O)C(=NC1)C[C@H]1N=C(C(=C1CCC(=O)O)CC(=O)O)C
Isomeric Smiles
CC1=N[C@H](CC2=NCC(=C2CC(=O)O)CCC(=O)O)C(=C1CC(=O)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.602618
H Acceptors
10
H Donor
4
Molar Refractivity
103.3227
Polarizability
39.369396
Polar Surface Area
173.92
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.18
LOG S
-4.01
Solubility (Water)
4.07e-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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