Molecule

ID:2040

General Information
Structure
Molecular Formula
C₆H₁₀N₄O₄
Molecular Mass
202.168
Exact Mass
202.07020482
Charge
0
InChI
InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m0/s1
InChIKey
UCJXQRFJERKPOZ-KLVWXMOXSA-N
Canonic Smiles
OC[C@H]1[C@H](O)[C@@H](O)[C@@H](c2n1nnn2)O
Isomeric Smiles
OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)c2nnnn12
Calculated Properties
JChem
Acid pKa
12.054078
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.1920452
LogD (pH = 7.4)
-3.1920547
Log P
-3.192045
Molar Refractivity
55.3413
Polarizability
16.626745
Polar Surface Area
124.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.08
LOG S
-0.63
Solubility (Water)
4.78e+01 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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