Molecule

ID:1479

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₈
Molecular Mass
332.36254
Exact Mass
332.14979255
Charge
0
InChI
InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
QZKOOEFIMWKZPK-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc2c(c1)[nH]c(n2)Cc1nc2c([nH]1)cc(cc2)C(=N)N
Isomeric Smiles
NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(=N)N)[nH]c2c1
Calculated Properties
JChem
Acid pKa
10.935011
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-4.3975616
LogD (pH = 7.4)
-4.0601487
Log P
-0.22268943
Molar Refractivity
115.8638
Polarizability
37.71784
Polar Surface Area
157.1
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.03
LOG S
-4.48
Solubility (Water)
1.35e-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