Molecule

ID:106011

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₄O₁₁
Molecular Mass
502.4724
Exact Mass
502.1911078
Charge
0
InChI
InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)
InChIKey
UMBVAPCONCILTL-UHFFFAOYSA-N
Canonic Smiles
O=CC(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)CC(=O)O
Isomeric Smiles
CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C)C(=O)NC(CC(=O)O)C=O
Calculated Properties
JChem
Acid pKa
3.4770713
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-7.8290443
LogD (pH = 7.4)
-12.740356
Log P
-3.2773173
Molar Refractivity
112.7647
Polarizability
44.55075
Polar Surface Area
245.37
Rotatable Bonds
16
Lipinski's Rule of Five
false
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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