Molecule

ID:128024

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇N₃O₆
Molecular Mass
441.47698
Exact Mass
441.1899856
Charge
0
InChI
InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)
InChIKey
XEYZVZBNMMRXSN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc2OCOc2cc1[N+](=O)[O-])N/N=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Isomeric Smiles
Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)/C=N/NC(=O)c1cc2OCOc2cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.646502
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
5.3125973
LogD (pH = 7.4)
5.291651
Log P
5.3128996
Molar Refractivity
120.6398
Polarizability
44.87497
Polar Surface Area
125.97
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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