Molecule

ID:3559

General Information
Structure
Molecular Formula
C₁₄H₁₀N₂O₄
Molecular Mass
270.2402
Exact Mass
270.06405681
Charge
0
InChI
InChI=1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2
InChIKey
QVEMRPAUHFWHRV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N
Isomeric Smiles
c1(c2c(c(cc1)O)C(=O)c1c(C2=O)c(ccc1N)N)O
Calculated Properties
JChem
Acid pKa
9.65445
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
3.2507505
LogD (pH = 7.4)
3.2512932
Log P
3.2537236
Molar Refractivity
74.5136
Polarizability
26.833073
Polar Surface Area
126.64
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.44
LOG S
-2.86
Solubility (Water)
3.71e-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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