Molecule

ID:129293

General Information
Structure
Molecular Formula
C₂₆H₃₁N₃O
Molecular Mass
401.54384
Exact Mass
401.24671263
Charge
0
InChI
InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1
InChIKey
JLFMYEAXZNPWBK-REWPJTCUSA-N
Canonic Smiles
O=C1NCN(C21CCN(CC2)[C@H]1CC[C@H]2c3c1cccc3CCC2)c1ccccc1
Isomeric Smiles
C1C[C@H]2CC[C@@H](c3cccc(c23)C1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
Calculated Properties
JChem
Acid pKa
11.826581
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3015759
LogD (pH = 7.4)
2.6492
Log P
4.664085
Molar Refractivity
120.8045
Polarizability
46.52254
Polar Surface Area
35.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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