Molecule

ID:132009

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₄O₅
Molecular Mass
246.22056
Exact Mass
246.09641957
Charge
0
InChI
InChI=1S/C8H14N4O5/c1-3(14)10-5-7(16)6(15)4(2-13)17-8(5)11-12-9/h4-8,13,15-16H,2H2,1H3,(H,10,14)/t4-,5-,6-,7-,8-/m1/s1
InChIKey
CCZCDCDASZJFGK-FMDGEEDCSA-N
Canonic Smiles
OC[C@H]1O[C@@H](N=[N+]=[N-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N=[N+]=[N-])CO)O)O
Calculated Properties
JChem
Acid pKa
12.1977215
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.5142758
LogD (pH = 7.4)
-2.514282
Log P
-2.40023
Molar Refractivity
53.3172
Polarizability
21.098665
Polar Surface Area
128.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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