Molecule

ID:105390

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₁NO₄
Molecular Mass
409.51794
Exact Mass
409.22530848
Charge
0
InChI
InChI=1S/C21H27N.C4H4O4/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20;5-3(6)1-2-4(7)8/h1-6,9-10,12-13,21H,7-8,11,14-18H2;1-2H,(H,5,6)(H,7,8)
InChIKey
OASPNIMFGJVLES-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CCCCN1CCC(CC1)c1ccccc1.OC(=O)/C=C/C(=O)O
Isomeric Smiles
OC(=O)/C=C/C(=O)O.C(CCc1ccccc1)CN1CCC(CC1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9264295
LogD (pH = 7.4)
2.995881
Log P
5.3636303
Molar Refractivity
95.3433
Polarizability
37.264584
Polar Surface Area
3.24
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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