Molecule
ID:10196
General Information
Molecular Formula
C₁₀H₉NO₇
Molecular Mass
255.18096
Exact Mass
255.03790163
Charge
0
InChI
InChI=1S/C10H7NO6.H2O/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17;/h1-5,7H,(H,14,15);1H2
InChIKey
SWNCDLAMOWGSKH-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1cc(ccc1[N+](=O)[O-])C(=O)O)C=O.O
Isomeric Smiles
c1(ccc(c(c1)C(C=O)C=O)[N+](=O)[O-])C(=O)O.O
Calculated Properties
JChem
Acid pKa
-1.5310242
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-4.2081795
LogD (pH = 7.4)
-5.81249
Log P
0.62600756
Molar Refractivity
56.3874
Polarizability
20.422071
Polar Surface Area
117.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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