Molecule

ID:5830

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₅NO₆
Molecular Mass
413.379
Exact Mass
413.08993721
Charge
0
InChI
InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
InChIKey
FLWABCQDXUKNQY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1(OC(=O)c2c3c1ccc(c3ccc2)[N+](=O)[O-])c1ccc(cc1)O
Isomeric Smiles
C1(=O)c2cccc3c(ccc(c23)C(c2ccc(cc2)O)(c2ccc(cc2)O)O1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.157435
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.282667
LogD (pH = 7.4)
5.275248
Log P
5.2827625
Molar Refractivity
114.8122
Polarizability
43.766422
Polar Surface Area
112.58
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.81
LOG S
-5.05
Solubility (Water)
3.73e-03 g/l
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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