Molecule

ID:2440

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₇
Molecular Mass
223.18062
Exact Mass
223.06920176
Charge
0
InChI
InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5+,7+/m0/s1
InChIKey
DTZYCNDAJQDPQC-QVVHOTIMSA-N
Canonic Smiles
OC[C@@H]1O[C@@](O)(C(=O)N)[C@@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
NC(=O)[C@]1(O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
9.136244
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-3.7229133
LogD (pH = 7.4)
-3.7307043
Log P
-3.7228131
Molar Refractivity
44.088
Polarizability
18.324152
Polar Surface Area
153.47
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.81
LOG S
0.19
Solubility (Water)
3.43e+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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