Molecule

ID:2048

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈N₄O₂
Molecular Mass
202.25412
Exact Mass
202.14297584
Charge
0
InChI
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
InChIKey
HVPFXCBJHIIJGS-LURJTMIESA-N
Canonic Smiles
CN/C(=N\C)/NCCC[C@@H](C(=O)O)N
Isomeric Smiles
CN/C(=N\C)/NCCC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5397284
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.5641155
LogD (pH = 7.4)
-4.3374686
Log P
-2.6549296
Molar Refractivity
53.1795
Polarizability
20.554567
Polar Surface Area
99.74
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.94
LOG S
-2.11
Solubility (Water)
1.56e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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