Molecule

ID:2603

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄
Molecular Mass
187.19312
Exact Mass
187.0844579
Charge
0
InChI
InChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey
SGAIRWMSXVAPOO-LURJTMIESA-N
Canonic Smiles
N[C@H](C(=O)O)CCCC(=C)C(=O)O
Isomeric Smiles
N[C@@H](CCCC(=C)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1595404
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.7854111
LogD (pH = 7.4)
-4.565218
Log P
-1.9107379
Molar Refractivity
44.8676
Polarizability
17.87091
Polar Surface Area
100.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.93
LOG S
-0.93
Solubility (Water)
2.20e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation