Molecule

ID:25271

General Information
Structure
Molecular Formula
C₁₁H₇NO₄
Molecular Mass
217.17758
Exact Mass
217.03750771
Charge
0
InChI
InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)
InChIKey
ZJGBFJBMTKEFNQ-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)N1c1cccc(c1)C(=O)O
Isomeric Smiles
N1(C(=O)C=CC1=O)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.8908167
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7112746
LogD (pH = 7.4)
-2.3150182
Log P
0.9033145
Molar Refractivity
55.2819
Polarizability
20.394138
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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