Molecule

ID:105191

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁NO₇
Molecular Mass
341.27174
Exact Mass
341.0535517
Charge
0
InChI
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
InChIKey
BBFQZRXNYIEMAW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O
Isomeric Smiles
COc1cccc2c3c4c(OCO4)cc(C(=O)O)c3c(cc12)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.44
LogD (pH = 5.5)
0.69
Log P
3.02
Rotatable Bonds
3
H Donor
1
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
3.15
Polar Surface Area
108.13
Polarizability
32.52
Molar Refractivity
84.77
LOG S
-6.41
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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
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Bioactivity
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