Molecule

ID:125926

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₆O₆
Molecular Mass
346.33968
Exact Mass
346.16008245
Charge
0
InChI
InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
InChIKey
IYMAXBFPHPZYIK-BQBZGAKWSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CC(=O)O)CNC(=O)[C@H](CCCN=C(N)N)N
Isomeric Smiles
C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N
Calculated Properties
JChem
Acid pKa
3.066607
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-7.72554
LogD (pH = 7.4)
-7.81464
Log P
-7.691837
Molar Refractivity
79.7666
Polarizability
31.13903
Polar Surface Area
223.22
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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