Molecule

ID:38704

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇NO₄
Molecular Mass
335.35328
Exact Mass
335.11575803
Charge
0
InChI
InChI=1S/C20H17NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h1,3-6,8-11,17-18H,7,12H2,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKey
DJGMNCKHNMRKFM-SFHVURJKSA-N
Canonic Smiles
C#CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#C
Calculated Properties
JChem
Acid pKa
3.6693761
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3768646
LogD (pH = 7.4)
-0.112299435
Log P
3.2052534
Molar Refractivity
92.1637
Polarizability
36.579926
Polar Surface Area
75.63
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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