Molecule

ID:1613

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₇
Molecular Mass
263.20472
Exact Mass
263.07534977
Charge
0
InChI
InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8-/m1/s1
InChIKey
KLJXQBRQPPSXPZ-UXDJRKLDSA-N
Canonic Smiles
OC[C@H]1O[C@]2(NC(=O)N(C2=O)N)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
Calculated Properties
JChem
Acid pKa
5.3289466
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-4.01
LogD (pH = 7.4)
-5.327064
Log P
-3.6219728
Molar Refractivity
53.4501
Polarizability
21.514074
Polar Surface Area
165.58
Rotatable Bonds
1
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.22
LOG S
-0.09
Solubility (Water)
2.12e+02 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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