Molecule

ID:111832

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₄
Molecular Mass
326.34652
Exact Mass
326.12665707
Charge
0
InChI
InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1
InChIKey
CCLJGZGVIQBNDH-HNNXBMFYSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccccc1)CNC(=O)c1ccccc1
Isomeric Smiles
OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.6460073
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.20560631
LogD (pH = 7.4)
-1.6810744
Log P
1.6453528
Molar Refractivity
88.0341
Polarizability
33.70345
Polar Surface Area
95.5
Rotatable Bonds
7
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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