Molecule

ID:1707

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₆N₂O₆
Molecular Mass
474.50514
Exact Mass
474.17908656
Charge
0
InChI
InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24+/m0/s1
InChIKey
SQLYTJZXRRDERK-LADGPHEKSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O
Isomeric Smiles
Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O
Calculated Properties
JChem
Acid pKa
7.9754148
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.473949
LogD (pH = 7.4)
2.8465106
Log P
3.1822786
Molar Refractivity
130.2905
Polarizability
50.048847
Polar Surface Area
124.96
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-5.08
Solubility (Water)
3.95e-03 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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