Molecule

ID:127015

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₂N₄O₉
Molecular Mass
578.65448
Exact Mass
578.29517894
Charge
0
InChI
InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
InChIKey
GJJRIOLBUILIGK-UHFFFAOYSA-N
Canonic Smiles
CCCCOCC(CN1C(=O)N(CC(OC(=O)N)COCCCC)C(=O)C(C1=O)(CC)c1ccccc1)OC(=O)N
Isomeric Smiles
O=C1N(C(=O)N(C(=O)C1(c1ccccc1)CC)CC(OC(=O)N)COCCCC)CC(OC(=O)N)COCCCC
Calculated Properties
JChem
Acid pKa
14.8106165
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
3.362019
LogD (pH = 7.4)
3.362019
Log P
3.362019
Molar Refractivity
146.9553
Polarizability
57.940834
Polar Surface Area
180.79
Rotatable Bonds
20
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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