Molecule

ID:1752

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₄O₃
Molecular Mass
216.23764
Exact Mass
216.12224039
Charge
0
InChI
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
InChIKey
SNEIUMQYRCDYCH-LURJTMIESA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.32
LogD (pH = 5.5)
-3.32
Log P
-3.32
Rotatable Bonds
6
H Donor
5
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
12.24
Polar Surface Area
128.30
Polarizability
22.04
Molar Refractivity
63.37
LOG S
-0.57
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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