Molecule

ID:5737

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇NO₄
Molecular Mass
309.40058
Exact Mass
309.19400835
Charge
0
InChI
InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1
InChIKey
WRBRCIHZCYLBFW-KYEXWDHISA-N
Canonic Smiles
CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@H](C=O)CC)C(=O)O
Isomeric Smiles
CCCCO[C@@H]1CCC[C@@H]2C1=C(C(=O)O)N[C@@H]2[C@@H](CC)C=O
Calculated Properties
JChem
Acid pKa
4.466975
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0160192
LogD (pH = 7.4)
-0.7472578
Log P
2.096453
Molar Refractivity
84.6308
Polarizability
32.778732
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.45
LOG S
-3.18
Solubility (Water)
2.06e-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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