Molecule

ID:73951

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀N₄O₁₅
Molecular Mass
542.4486
Exact Mass
542.17076628
Charge
0
InChI
InChI=1S/2C9H12N2O6.3H2O/c2*1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13;;;/h2*6H,2-3,10H2,1H3,(H,12,13)(H,14,15);3*1H2
InChIKey
USUJSFZGKHCJBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1noc(c1CC(C(=O)O)N)C.OC(=O)COc1noc(c1CC(C(=O)O)N)C.O.O.O
Isomeric Smiles
n1c(OCC(=O)O)c(c(o1)C)CC(C(=O)O)N.O.O.O.n1c(c(c(o1)C)CC(C(=O)O)N)OCC(=O)O
Calculated Properties
JChem
Acid pKa
1.6104454
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.6726613
LogD (pH = 7.4)
-6.0808473
Log P
-2.8295426
Molar Refractivity
54.5693
Polarizability
20.836342
Polar Surface Area
135.88
Rotatable Bonds
12
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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