Molecule

ID:2990

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1
InChIKey
GQFHIYFXQQEWME-LLVKDONJSA-N
Canonic Smiles
O=C(N[C@H](c1ccccc1)C(=O)O)CCC(=O)O
Isomeric Smiles
O=C(O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.4589932
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.8236961
LogD (pH = 7.4)
-5.9538045
Log P
0.4326632
Molar Refractivity
60.6984
Polarizability
23.72402
Polar Surface Area
103.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.41
LOG S
-2.32
Solubility (Water)
1.19e+00 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