Molecule

ID:5923

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃N₃O₄
Molecular Mass
371.34562
Exact Mass
371.09060591
Charge
0
InChI
InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
InChIKey
QTNUWEKKZHSUQO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1nc(cc2c1nccc2)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1(ccc(c2cc3cccnc3c(n2)c2cc(ccc2)[N+](=O)[O-])cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8412194
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.005398
LogD (pH = 7.4)
1.41267
Log P
3.630396
Molar Refractivity
101.9317
Polarizability
42.16202
Polar Surface Area
108.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.95
LOG S
-5.18
Solubility (Water)
2.48e-03 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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