Molecule

ID:2441

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₆
Molecular Mass
207.18122
Exact Mass
207.07428714
Charge
0
InChI
InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6-/m0/s1
InChIKey
UKWLGCFJAVEFPE-QYESYBIKSA-N
Canonic Smiles
OC[C@@H]1O[C@H](C(=O)N)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
NC(=O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.520905
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.6853182
LogD (pH = 7.4)
-3.6853216
Log P
-3.6853182
Molar Refractivity
42.5456
Polarizability
17.6
Polar Surface Area
133.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.96
LOG S
0.27
Solubility (Water)
3.86e+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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