Molecule

ID:5398

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₄
Molecular Mass
292.3303
Exact Mass
292.14230713
Charge
0
InChI
InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKey
USKXJFHTBQWXCS-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O)CC
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)NC(=O)C(CC)CC)NC(=O)C
Calculated Properties
JChem
Acid pKa
4.0234213
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.7519002
LogD (pH = 7.4)
-0.9065754
Log P
2.238909
Molar Refractivity
81.4436
Polarizability
29.821428
Polar Surface Area
95.5
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.22
LOG S
-3.43
Solubility (Water)
1.08e-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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