Molecule

ID:38697

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₄
Molecular Mass
326.34652
Exact Mass
326.12665707
Charge
0
InChI
InChI=1S/C18H18N2O4/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10,19H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey
HDSLKWZYHRLRRL-INIZCTEOSA-N
Canonic Smiles
NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CN)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.1138246
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.37249193
LogD (pH = 7.4)
-0.3763856
Log P
-0.3716302
Molar Refractivity
87.7783
Polarizability
35.520596
Polar Surface Area
101.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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