Molecule

ID:103888

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₂N₈O₈
Molecular Mass
594.66048
Exact Mass
594.31256034
Charge
0
InChI
InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(28)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,41,42)(H4,28,29,30)
InChIKey
MWOGMBZGFFZBMK-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)C(C(CC)C)NC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
CCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3797379
H Acceptors
12
H Donor
11
LogD (pH = 5.5)
-6.386466
LogD (pH = 7.4)
-4.713095
Log P
-4.3523207
Molar Refractivity
160.359
Polarizability
58.465748
Polar Surface Area
282.08
Rotatable Bonds
18
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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