Molecule

ID:5280

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₁N₃O₃
Molecular Mass
433.54264
Exact Mass
433.23654187
Charge
0
InChI
InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
InChIKey
LOYXUXZQQVEADT-ZEQRLZLVSA-N
Canonic Smiles
CCOC(=O)[C@H](c1ccc(cc1)O[C@@H]1CNCC1)Cc1ccc2c(c1)cc(cc2)C(N)N
Isomeric Smiles
C(N)(N)c1cc2cc(ccc2cc1)C[C@H](C(=O)OCC)c1ccc(cc1)O[C@@H]1CNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.5928252
LogD (pH = 7.4)
-0.09926764
Log P
3.3053217
Molar Refractivity
125.519
Polarizability
51.169662
Polar Surface Area
99.6
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.87
LOG S
-5.75
Solubility (Water)
7.64e-04 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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