Molecule

ID:128158

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₅NO₄
Molecular Mass
425.5604
Exact Mass
425.25660861
Charge
0
InChI
InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3
InChIKey
IMHNVGKPQLKSHM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2cc1c1cc(CCC(O)CC3NC(CC(CC2)O)CCC3)ccc1O
Isomeric Smiles
COc1c2cc(CCC(CC3CCCC(N3)CC(CCc3cc2c(cc3)O)O)O)cc1
Calculated Properties
JChem
Acid pKa
9.520358
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.55685437
LogD (pH = 7.4)
1.3980389
Log P
3.145961
Molar Refractivity
123.2911
Polarizability
49.507614
Polar Surface Area
81.95
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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