Molecule

ID:5669

General Information
Structure
Molecular Formula
C₁₈H₁₉NO₅
Molecular Mass
329.34716
Exact Mass
329.12632271
Charge
0
InChI
InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
InChIKey
JXJYTERRLRAUSF-JKSUJKDBSA-N
Canonic Smiles
O=C(N[C@H]([C@H](C(=O)O)O)Cc1ccccc1)OCc1ccccc1
Isomeric Smiles
O(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.7479486
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8574109
LogD (pH = 7.4)
-0.67562485
Log P
2.609891
Molar Refractivity
86.7588
Polarizability
34.022728
Polar Surface Area
95.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.78
LOG S
-3.27
Solubility (Water)
1.78e-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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