Molecule

ID:5396

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₆
Molecular Mass
346.29486
Exact Mass
346.09133419
Charge
0
InChI
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
InChIKey
TUYDQQMKXSQIQG-GONBZBRSSA-N
Canonic Smiles
O=c1cc(/C=N/OCCO/N=C/c2cccc(c2)C(=O)O)[nH]c(=O)[nH]1
Isomeric Smiles
OC(=O)c1cccc(c1)/C=N/OCCO/N=C/c1[nH]c(=O)[nH]c(=O)c1
Calculated Properties
JChem
Acid pKa
4.013039
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-0.9861508
LogD (pH = 7.4)
-2.622254
Log P
0.19494672
Molar Refractivity
86.8864
Polarizability
31.861841
Polar Surface Area
138.68
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.88
LOG S
-3.52
Solubility (Water)
1.04e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation