Molecule

ID:103831

General Information
Structure
MolImage
Molecular Formula
C₄₄H₅₇N₇O₆
Molecular Mass
779.96668
Exact Mass
779.43703258
Charge
0
InChI
InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)
InChIKey
YHVHQZYJGWGAKN-UHFFFAOYSA-N
Canonic Smiles
NCCCCC1NC(=O)C(NC(=O)C(NC(=O)CCCCCCNC(=O)C(NC1=O)C(OCc1ccccc1)C)Cc1ccccc1)Cc1c[nH]c2c1cccc2
Isomeric Smiles
CC(OCc1ccccc1)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCCNC1=O
Calculated Properties
JChem
Acid pKa
11.897491
H Acceptors
7
H Donor
7
LogD (pH = 5.5)
0.6008425
LogD (pH = 7.4)
1.0215284
Log P
3.6247995
Molar Refractivity
218.2135
Polarizability
86.444214
Polar Surface Area
196.54
Rotatable Bonds
12
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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