Molecule

ID:53585

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₃
Molecular Mass
310.34712
Exact Mass
310.13174245
Charge
0
InChI
InChI=1S/C18H18N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,21)(H,22,23)/b16-12+
InChIKey
LHCIVCRKLRBKES-FOWTUZBSSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=C(\C(=O)O)/NC(=O)c1ccccc1)C
Isomeric Smiles
C(=C\c1ccc(N(C)C)cc1)(/NC(=O)c1ccccc1)\C(=O)O
Calculated Properties
JChem
Acid pKa
3.2522283
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6787494
LogD (pH = 7.4)
-0.62419295
Log P
1.391616
Molar Refractivity
91.2277
Polarizability
33.43891
Polar Surface Area
69.64
Rotatable Bonds
5
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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