Molecule

ID:2134

General Information
Structure
Molecular Formula
C₁₅H₁₈N₂O₄
Molecular Mass
290.31442
Exact Mass
290.12665707
Charge
0
InChI
InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3
InChIKey
JCCDRCRHGKFTQS-UHFFFAOYSA-N
Canonic Smiles
OCCCc1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1
Isomeric Smiles
Cn1c(CCCO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O
Calculated Properties
JChem
Acid pKa
13.601626
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.831232
LogD (pH = 7.4)
-0.83123225
Log P
-0.83123195
Molar Refractivity
80.4607
Polarizability
28.981918
Polar Surface Area
82.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.52
LOG S
-1.73
Solubility (Water)
5.38e+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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