Molecule

ID:3071

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₅
Molecular Mass
191.18182
Exact Mass
191.07937252
Charge
0
InChI
InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5+/m0/s1
InChIKey
LNEZKQHJUNIZIS-CRCLSJGQSA-N
Canonic Smiles
CCCNC(=O)[C@H]([C@H](C(=O)O)O)O
Isomeric Smiles
CCCNC(=O)[C@@H](O)[C@@H](O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6890182
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.3421519
LogD (pH = 7.4)
-4.8426075
Log P
-1.5327361
Molar Refractivity
42.2049
Polarizability
16.819769
Polar Surface Area
106.86
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.16
LOG S
-0.28
Solubility (Water)
1.00e+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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