Molecule

ID:56142

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉NO₅
Molecular Mass
271.22496
Exact Mass
271.04807239
Charge
0
InChI
InChI=1S/C14H9NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h1-6H,7H2,(H,18,19)
InChIKey
VALJDQQNBSEPEW-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2ccco2)C(=O)c2c1cc(cc2)C(=O)O
Isomeric Smiles
C1(=O)c2c(C(=O)N1Cc1ccco1)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
3.5462697
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.58774793
LogD (pH = 7.4)
-2.0016425
Log P
1.3594018
Molar Refractivity
68.4712
Polarizability
24.89544
Polar Surface Area
87.82
Rotatable Bonds
3
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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