Molecule

ID:2565

General Information
Structure
Molecular Formula
C₁₅H₂₁NO₆
Molecular Mass
311.33034
Exact Mass
311.1368874
Charge
0
InChI
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4+/t9-,10-,11+,13-/m0/s1
InChIKey
VZFRNCSOCOPNDB-AJKFJWDBSA-N
Canonic Smiles
OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C/C=C/[C@@H](C(=O)O)C)/C
Isomeric Smiles
C[C@@H](/C=C/C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6822767
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.7643077
LogD (pH = 7.4)
-7.298631
Log P
-1.7909644
Molar Refractivity
79.034
Polarizability
30.324715
Polar Surface Area
123.93
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.23
LOG S
-2.61
Solubility (Water)
7.59e-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