Molecule

ID:5578

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃O₄
Molecular Mass
335.31352
Exact Mass
335.09060591
Charge
0
InChI
InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
InChIKey
BFQRPTKOSYMPOL-LALPNIDTSA-N
Canonic Smiles
OC(=O)CO/N=C/1\C2=CC=CCC2=N\C1=C\1/C(=O)N=C2C1=CC=CC2
Isomeric Smiles
OC(=O)CO/N=C\1/C(=C\2/C(=O)N=C3CC=CC=C23)/N=C2CC=CC=C12
Calculated Properties
JChem
Acid pKa
3.4669304
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.90557545
LogD (pH = 7.4)
-2.2587771
Log P
0.96068925
Molar Refractivity
94.0411
Polarizability
33.26882
Polar Surface Area
100.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-3.88
Solubility (Water)
4.42e-02 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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