Molecule

ID:79889

General Information
Structure
Molecular Formula
C₂₂H₂₂N₄O₈
Molecular Mass
470.43208
Exact Mass
470.14376368
Charge
0
InChI
InChI=1S/C22H22N4O8/c1-3-5-7-23(8-6-4-2)22(28)17-11-13(24(29)30)9-15-19(17)20-16(21(15)27)10-14(25(31)32)12-18(20)26(33)34/h9-12H,3-8H2,1-2H3
InChIKey
MBUGCKSCKCGOOC-UHFFFAOYSA-N
Canonic Smiles
CCCCN(C(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCCC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCCC)CCCC)[O-]
Calculated Properties
JChem
Acid pKa
18.470701
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
4.87232
LogD (pH = 7.4)
4.8723216
Log P
4.8723216
Molar Refractivity
124.3048
Polarizability
45.882473
Polar Surface Area
174.84
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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