Molecule

ID:103849

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₃N₇O₈
Molecular Mass
523.53952
Exact Mass
523.23906105
Charge
0
InChI
InChI=1S/C22H33N7O8/c23-13(7-4-8-26-22(24)25)18(33)27-14(9-12-5-2-1-3-6-12)19(34)28-15(10-17(31)32)20(35)29-16(11-30)21(36)37/h1-3,5-6,13-16,30H,4,7-11,23H2,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)(H4,24,25,26)
InChIKey
SAGYNNXCQOFQHW-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)Cc1ccccc1)CC(=O)O
Isomeric Smiles
NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
Calculated Properties
JChem
Acid pKa
-0.75627905
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-7.0396466
LogD (pH = 7.4)
-7.177486
Log P
-7.040786
Molar Refractivity
138.0134
Polarizability
49.854553
Polar Surface Area
270.05
Rotatable Bonds
16
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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