Molecule

ID:2174

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃N₃O₉
Molecular Mass
543.56562
Exact Mass
543.22167965
Charge
0
InChI
InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m1/s1
InChIKey
BKONADSQADEJJP-NHCUHLMSSA-N
Canonic Smiles
CCCCCNC(=O)[C@@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)N[C@H](Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3167417
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-2.2056513
LogD (pH = 7.4)
-5.9410872
Log P
2.9894974
Molar Refractivity
137.0524
Polarizability
53.465603
Polar Surface Area
191.36
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.05
LOG S
-4.98
Solubility (Water)
5.67e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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