Molecule

ID:3909

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₈O₂
Molecular Mass
364.36134
Exact Mass
364.13962179
Charge
0
InChI
InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
ZLAHDRAQCSQPOC-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc2c(c1)[nH]c(n2)C(c1nc2c([nH]1)ccc(c2)C(=N)N)(O)O
Isomeric Smiles
NC(=N)c1ccc2nc([nH]c2c1)C(O)(O)c1[nH]c2ccc(cc2n1)C(=N)N
Calculated Properties
JChem
Acid pKa
8.629143
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-4.8615746
LogD (pH = 7.4)
-4.5577188
Log P
-2.2446573
Molar Refractivity
118.7444
Polarizability
39.00723
Polar Surface Area
197.56
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.3
LOG S
-3.86
Solubility (Water)
6.10e-02 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