Molecule

ID:3660

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₅
Molecular Mass
320.3404
Exact Mass
320.13722175
Charge
0
InChI
InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
InChIKey
RSSOZTMMMIWOJB-AAEUAGOBSA-N
Canonic Smiles
O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)OCc1ccccc1
Isomeric Smiles
C(=O)(O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6270094
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.54924953
LogD (pH = 7.4)
-2.0133767
Log P
1.3200461
Molar Refractivity
81.1638
Polarizability
31.716167
Polar Surface Area
95.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.97
LOG S
-2.55
Solubility (Water)
8.97e-01 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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