Molecule

ID:2978

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₄O₆
Molecular Mass
250.20926
Exact Mass
250.09133419
Charge
0
InChI
InChI=1S/C7H14N4O6/c8-6(16)7(10-11-9)5(15)4(14)3(13)2(1-12)17-7/h2-6,12-16H,1,8H2/t2-,3-,4+,5-,6-,7+/m0/s1
InChIKey
LAKOUYZWWLMCSL-IEMWZLDZSA-N
Canonic Smiles
[N-]=[N+]=N[C@]1(O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)[C@H](O)N
Isomeric Smiles
N[C@@H](O)[C@@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)N=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
4.123196
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-5.0997953
LogD (pH = 7.4)
-3.511847
Log P
-4.6537375
Molar Refractivity
51.3032
Polarizability
20.891819
Polar Surface Area
165.83
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.41
LOG S
-0.66
Solubility (Water)
5.46e+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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