Molecule

ID:130867

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₈O₆
Molecular Mass
472.45456
Exact Mass
472.18188053
Charge
0
InChI
InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1
InChIKey
FPJYMUQSRFJSEW-ZOWNYOTGSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C.O
Isomeric Smiles
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.O
Calculated Properties
JChem
Acid pKa
3.2608879
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-3.640823
LogD (pH = 7.4)
-6.5636883
Log P
-0.23654379
Molar Refractivity
119.2108
Polarizability
43.521362
Polar Surface Area
210.54
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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