Molecule

ID:4311

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₉N₃O
Molecular Mass
399.52796
Exact Mass
399.23106256
Charge
0
InChI
InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
InChIKey
CCLHROFBSWWOQO-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1
Isomeric Smiles
c1(cc(ccc1)CN)C1CCN(C(=O)c2cc(CCc3ccccc3)cnc2)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9873094
LogD (pH = 7.4)
1.9446238
Log P
3.986886
Molar Refractivity
122.3701
Polarizability
46.859917
Polar Surface Area
59.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.12
LOG S
-5.7
Solubility (Water)
8.03e-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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