Molecule

ID:3203

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₄
Molecular Mass
330.37828
Exact Mass
330.15795719
Charge
0
InChI
InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
InChIKey
ORZXYSPOAVJYRU-HOTGVXAUSA-N
Canonic Smiles
O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Isomeric Smiles
C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.369029
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4340955
LogD (pH = 7.4)
1.4340955
Log P
1.4340955
Molar Refractivity
87.9275
Polarizability
34.179745
Polar Surface Area
66.92
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.25
LOG S
-2.34
Solubility (Water)
1.53e+00 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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