Molecule

ID:125169

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₇O₇
Molecular Mass
473.43932
Exact Mass
473.16589611
Charge
0
InChI
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)
InChIKey
AUFGTPPARQZWDO-UHFFFAOYSA-N
Canonic Smiles
O=CN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)CC1CNc2c(N1)c(=O)nc([nH]2)N
Isomeric Smiles
O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC1Nc2c([nH]c(nc2=O)N)NC1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.7305589
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-6.5931296
LogD (pH = 7.4)
-8.972384
Log P
-3.1314807
Molar Refractivity
124.6812
Polarizability
43.29615
Polar Surface Area
215.55
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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