Molecule

ID:103766

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₀N₈O₆
Molecular Mass
572.6565
Exact Mass
572.30708104
Charge
0
InChI
InChI=1S/C27H40N8O6/c28-18(9-4-12-31-27(29)30)24(38)35-14-6-11-21(35)25(39)34-13-5-10-20(34)23(37)32-16-22(36)33-19(26(40)41)15-17-7-2-1-3-8-17/h1-3,7-8,18-21H,4-6,9-16,28H2,(H,32,37)(H,33,36)(H,40,41)(H4,29,30,31)
InChIKey
USSUMSBPLJWFSZ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1ccccc1)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
Isomeric Smiles
NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3206964
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-5.8470497
LogD (pH = 7.4)
-4.165865
Log P
-3.654658
Molar Refractivity
158.616
Polarizability
57.549
Polar Surface Area
224.04
Rotatable Bonds
13
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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