Molecule

ID:23686

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₅
Molecular Mass
318.32452
Exact Mass
318.12157169
Charge
0
InChI
InChI=1S/C16H18N2O5/c19-14(6-7-15(20)21)18-12-4-1-3-11(9-12)16(22)17-10-13-5-2-8-23-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,17,22)(H,18,19)(H,20,21)/b7-6+
InChIKey
DAFSCTZJTKKQFA-VOTSOKGWSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)Nc1cccc(c1)C(=O)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)c1cc(NC(=O)/C=C/C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.080122
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.502833
LogD (pH = 7.4)
-2.5779936
Log P
0.88629293
Molar Refractivity
85.1141
Polarizability
31.251474
Polar Surface Area
104.73
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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