Molecule

ID:73022

General Information
Structure
Loading...
Molecular Formula
C₂₆H₄₆N₂O
Molecular Mass
402.65624
Exact Mass
402.3610141
Charge
0
InChI
InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
InChIKey
GMNAPBAUIVITMI-ABNIRSKTSA-N
Canonic Smiles
CN[C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)NC)C)C
Isomeric Smiles
C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H]([C@@H](C2)O)[C@H](C)NC)C)C)C3)(C)C)NC
Calculated Properties
JChem
Acid pKa
14.865901
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.9480493
LogD (pH = 7.4)
-2.2235258
Log P
3.5204458
Molar Refractivity
119.7864
Polarizability
48.67277
Polar Surface Area
44.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...