Molecule

ID:1880

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6+,7-/m0/s1
InChIKey
XPHOBMULWMGEBA-WNJXEPBRSA-N
Canonic Smiles
OCC1=C[C@H](N)[C@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.832338
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-5.7419662
LogD (pH = 7.4)
-4.090651
Log P
-3.1384158
Molar Refractivity
41.8828
Polarizability
16.75509
Polar Surface Area
106.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.34
LOG S
0.29
Solubility (Water)
3.42e+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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