Molecule

ID:1913

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₆N₂O₇
Molecular Mass
560.63744
Exact Mass
560.2522515
Charge
0
InChI
InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29-/m1/s1
InChIKey
XVLMXAUKCDSMMW-WBZRNCBQSA-N
Canonic Smiles
CC[C@H](c1cc(ccc1O)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1cc(OC)ccc1O)C
Isomeric Smiles
CC[C@@H](C)c1cc(ccc1O)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1cc(OC)ccc1O
Calculated Properties
JChem
Acid pKa
8.398472
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
2.9167492
LogD (pH = 7.4)
4.1481786
Log P
4.797478
Molar Refractivity
155.5455
Polarizability
59.85409
Polar Surface Area
134.19
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.38
LOG S
-5.61
Solubility (Water)
1.36e-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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