Molecule

ID:4218

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
InChIKey
FXFBVZOJVHCEDO-IBISWUOJSA-N
Canonic Smiles
O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
Calculated Properties
JChem
Acid pKa
12.129614
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-4.9980283
LogD (pH = 7.4)
-3.3474844
Log P
-2.148462
Molar Refractivity
39.071
Polarizability
16.30556
Polar Surface Area
92.95
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.81
LOG S
0.62
Solubility (Water)
7.33e+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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