Molecule

ID:133281

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₄
Molecular Mass
337.36916
Exact Mass
337.13140809
Charge
0
InChI
InChI=1S/C16H15N.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,16+;/m1./s1
InChIKey
QLTXKCWMEZIHBJ-PJGJYSAQSA-N
Canonic Smiles
C[C@]12N[C@@H](c3c2cccc3)Cc2c1cccc2.OC(=O)/C=C\C(=O)O
Isomeric Smiles
C[C@@]12c3ccccc3C[C@H](N1)c1c2cccc1.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
2.60
LogD (pH = 5.5)
0.86
Log P
3.31
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
8.02
Polar Surface Area
12.03
Polarizability
25.01
Molar Refractivity
69.96
LOG S
-3.28
Data Source
Names and Identifiers
Registration numbers
Properties
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Molecular Spectra
Molecule Details
References
Bioactivity
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