Molecule

ID:3391

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₆
Molecular Mass
205.16534
Exact Mass
205.05863708
Charge
0
InChI
InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7-/m0/s1
InChIKey
WASIBXJFRXJWAR-MZXFJGNXSA-N
Canonic Smiles
O/N=C/1\C[C@](O)(C[C@@H]([C@H]1O)O)C(=O)O
Isomeric Smiles
O/N=C/1\C[C@](O)(C[C@H](O)[C@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3253238
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.204632
LogD (pH = 7.4)
-5.4715743
Log P
-2.0457702
Molar Refractivity
42.5191
Polarizability
17.037655
Polar Surface Area
130.58
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.21
LOG S
-0.33
Solubility (Water)
9.56e+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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