Molecule

ID:128472

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₇
Molecular Mass
251.23378
Exact Mass
251.10050189
Charge
0
InChI
InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1
InChIKey
MSFSPUZXLOGKHJ-PGYHGBPZSA-N
Canonic Smiles
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)N
Isomeric Smiles
O=C(O)[C@H](O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1N)CO)C
Calculated Properties
JChem
Acid pKa
3.328594
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.6142592
LogD (pH = 7.4)
-4.6818953
Log P
-4.614715
Molar Refractivity
52.9106
Polarizability
22.164417
Polar Surface Area
142.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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