Molecule

ID:80050

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₅O₈
Molecular Mass
485.44672
Exact Mass
485.15466272
Charge
0
InChI
InChI=1S/C22H23N5O8/c1-3-5-7-24(8-6-4-2)22(28)17-11-13(25(30)31)9-15-19(17)20-16(21(15)23-29)10-14(26(32)33)12-18(20)27(34)35/h9-12,29H,3-8H2,1-2H3
InChIKey
KQSSMGMZSNSHHR-UHFFFAOYSA-N
Canonic Smiles
CCCCN(C(=O)c1cc(cc2c1c1c(/C/2=N\O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCCC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCCC)CCCC)[O-]
Calculated Properties
JChem
Acid pKa
5.1627703
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
4.384165
LogD (pH = 7.4)
2.87906
Log P
4.881801
Molar Refractivity
128.1265
Polarizability
47.077614
Polar Surface Area
190.36
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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