Molecule

ID:131060

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₆O₁₀
Molecular Mass
478.36972
Exact Mass
478.10844081
Charge
0
InChI
InChI=1S/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)
InChIKey
XFVSVNWYIWINEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.5617335
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
1.6526271
LogD (pH = 7.4)
0.98358774
Log P
4.4922905
Molar Refractivity
119.7743
Polarizability
41.681446
Polar Surface Area
244.64
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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