Molecule

ID:1927

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇NO₆
Molecular Mass
273.19778
Exact Mass
273.02733695
Charge
0
InChI
InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
InChIKey
ZOHCDJRFYXKEQW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c2c1c(=O)c1c(o2)cccc1O)[N+](=O)[O-]
Isomeric Smiles
c1(c2c(ccc1)oc1c(c2=O)c(ccc1[N+](=O)[O-])O)O
Calculated Properties
JChem
Acid pKa
7.258763
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5850582
LogD (pH = 7.4)
3.2124312
Log P
3.5924938
Molar Refractivity
68.1028
Polarizability
25.179317
Polar Surface Area
112.58
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.53
LOG S
-2.92
Solubility (Water)
3.25e-01 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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