Molecule

ID:1283

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇NO₃
Molecular Mass
293.40118
Exact Mass
293.19909373
Charge
0
InChI
InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)
InChIKey
LMBMDLOSPKIWAP-UHFFFAOYSA-N
Canonic Smiles
OCCCC(=O)NCC(c1cccc(c1)OC)(CC)CC
Isomeric Smiles
O(c1cc(C(CC)(CC)CNC(=O)CCCO)ccc1)C
Calculated Properties
JChem
Acid pKa
15.626393
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3893864
LogD (pH = 7.4)
2.3893876
Log P
2.3893876
Molar Refractivity
84.4217
Polarizability
33.084896
Polar Surface Area
58.56
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.98
LOG S
-3.85
Solubility (Water)
4.17e-02 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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