Molecule

ID:1191

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₃
Molecular Mass
290.35748
Exact Mass
290.16304257
Charge
0
InChI
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1
InChIKey
FKNXQNWAXFXVNW-BLLLJJGKSA-N
Canonic Smiles
CC[C@@H]([C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C
Isomeric Smiles
O[C@@H]([C@@H](NC(C)C)CC)c1c2c([nH]c(=O)cc2)c(O)cc1
Calculated Properties
JChem
Acid pKa
8.519182
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.2235061
LogD (pH = 7.4)
-0.0811332
Log P
0.88412946
Molar Refractivity
84.5808
Polarizability
31.786533
Polar Surface Area
81.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.28
LOG S
-2.95
Solubility (Water)
3.29e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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