Molecule

ID:133233

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₇O₁₀
Molecular Mass
487.33672
Exact Mass
487.07238965
Charge
0
InChI
InChI=1S/C18H13N7O10/c26-18(27)14(20-13-3-1-11(22(28)29)6-16(13)24(32)33)5-10-8-21(9-19-10)15-4-2-12(23(30)31)7-17(15)25(34)35/h1-4,6-9,14,20H,5H2,(H,26,27)
InChIKey
WOZYZMUUGRWSLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Cc1ncn(c1)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(Cc1cn(cn1)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
2.4435203
H Acceptors
12
H Donor
2
LogD (pH = 5.5)
1.1611956
LogD (pH = 7.4)
0.0010135295
Log P
1.2898161
Molar Refractivity
128.1187
Polarizability
42.108692
Polar Surface Area
250.43
Rotatable Bonds
10
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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